my_papers.bib

@article{iglesias_oxidized_2018,
	title = {Oxidized {Nanocarbons}-{Tripeptide} {Supramolecular} {Hydrogels}: {Shape} {Matters}!},
	volume = {12},
	issn = {1936-0851},
	shorttitle = {Oxidized {Nanocarbons}-{Tripeptide} {Supramolecular} {Hydrogels}},
	url = {https://doi.org/10.1021/acsnano.8b01182},
	doi = {10.1021/acsnano.8b01182},
	abstract = {Short peptide hydrogels are attractive biomaterials but typically suffer from limited mechanical properties. Inclusion of other nanomaterials can serve the dual purpose of hydrogel reinforcement and of conferring additional physicochemical properties (e.g., self-healing, conductivity), as long as they do not hamper peptide self-assembly. In particular, nanocarbons are ideal candidates, and their physicochemical properties have demonstrated great potential in nanocarbon-polymer gel biomaterials for tissue engineering or drug delivery. Recently, increasing interest in supramolecular hydrogels drove research also on their enhancement with nanocarbons. However, little is known on the effect of nanocarbon morphology on the self-assembly of short peptides, which are among the most popular hydrogel building blocks. In this work, three different oxidized nanocarbons (i.e., carbon nanotube or CNT as 1D material, graphene oxide sheet or GO as 2D material, and carbon nanohorn or CNH as 3D material) were evaluated for their effects on the self-assembly of the unprotected tripeptide Leu-DPhe-DPhe at physiological conditions. Supramolecular hydrogels were obtained in all cases, and viscoelastic properties were clearly affected by the nanocarbons, which increased stiffness and resistance to applied stress. Notably, self-healing behavior was observed only in the case of CNTs. Tripeptide–nanotube interaction was noted already in solution prior to self-assembly, with the tripeptide acting as a dispersing agent in phosphate buffer. Experimental and in silico investigation of the interaction between peptide and CNTs suggests that the latter acts as nucleation templates for self-assembly and reassembly. Overall, we provide useful insights for the future design of composite biomaterials with acquired properties.},
	number = {6},
	urldate = {2019-02-04},
	journal = {ACS Nano},
	author = {Iglesias, Daniel and Melle-Franco, Manuel and Kurbasic, Marina and Melchionna, Michele and Abrami, Michela and Grassi, Mario and Prato, Maurizio and Marchesan, Silvia},
	month = jun,
	year = {2018},
	pages = {5530--5538},
	file = {ACS Full Text PDF w/ Links:C\:\\Users\\manue\\Zotero\\storage\\N3343RZP\\Iglesias et al. - 2018 - Oxidized Nanocarbons-Tripeptide Supramolecular Hyd.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\YIXSKBKU\\acsnano.html:text/html},
}

@article{cunha_water_2018,
	title = {Water {Dispersible} {Few}-{Layer} {Graphene} {Stabilized} by a {Novel} {Pyrene} {Derivative} at {Micromolar} {Concentration}},
	volume = {8},
	copyright = {http://creativecommons.org/licenses/by/3.0/},
	url = {https://www.mdpi.com/2079-4991/8/9/675},
	doi = {10.3390/nano8090675},
	abstract = {The search for graphene or few-layer graphene production methods that are simple, allow mass production, and yield good quality material continues to provoke intense investigation. The present work contributes to this investigation through the study of the aqueous exfoliation of four types of graphene sources, which are namely graphite and graphite nanoflakes with different morphologies and geographical origins. The exfoliation was achieved in an aqueous solution of a soluble pyrene derivative that was synthesized to achieve maximum interaction with the graphene surface at low concentration (5 \× 10\−5 M). The yield of bilayer and few-layer graphene obtained was quantified by Raman spectroscopic analysis, and the adsorption of the pyrene derivative on the graphene surface was studied by thermogravimetric analysis and X-ray diffraction. The whole procedure was rationalized with the help of molecular modeling.},
	language = {en},
	number = {9},
	urldate = {2018-12-03},
	journal = {Nanomaterials},
	author = {Cunha, Eunice and Proença, Maria Fernanda and Pereira, Maria Goreti and Fernandes, Maria José and Young, Robert J. and Strutyński, Karol and Melle-Franco, Manuel and Gonzalez-Debs, Mariam and Lopes, Paulo E. and Paiva, Maria da Conceição},
	month = sep,
	year = {2018},
	keywords = {aqueous suspension, few layer graphene, molecular modelling, pyrene derivative},
	pages = {675},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\YWBCNY9U\\Cunha et al. - 2018 - Water Dispersible Few-Layer Graphene Stabilized by.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\HV4MRZS9\\675.html:text/html},
}

@article{cortizo-lacalle_thiadiazole-capped_2018,
	title = {A thiadiazole-capped nanoribbon with 18 linearly fused rings},
	url = {http://pubs.rsc.org/en/Content/ArticleLanding/2018/NR/C8NR03516D},
	doi = {10.1039/C8NR03516D},
	language = {en},
	urldate = {2018-06-13},
	journal = {Nanoscale},
	author = {Cortizo-Lacalle, Diego and Gozalvez, Cristian and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2018},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\3JNGIWHB\\Cortizo-Lacalle et al. - 2018 - A thiadiazole-capped nanoribbon with 18 linearly f.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\IQFJWRNA\\c8nr03516d.html:text/html},
}

@article{laranjeira_three-dimensional_2018,
	title = {Three-dimensional {C60} polymers with ordered binary-alloy-type structures},
	issn = {0008-6223},
	url = {http://www.sciencedirect.com/science/article/pii/S0008622318305487},
	doi = {10.1016/j.carbon.2018.05.070},
	abstract = {Three-dimensional (3D) C60 polymer structures with each molecule in one of the two standard orientations, A or B, and analogue to ordered binary-alloy-type structures - AuCuI, Au3Cu, CuPt, “A2B2”-, have been investigated by first principles density functional theory (DFT) methods. In all the studied structures 56/56 2 + 2 cycloaddition polymeric bonds are formed between differently oriented neighboring molecules, but not between similarly oriented neighboring molecules, supporting our previous interpretation for the intermolecular covalent bonding as analogous to an Ising-type antiferromagnetic interaction. Optimized lattice constants and atomic positions were calculated at room and high pressure, as well as, the respective electronic structures. All the investigated structures are metallic, a trend common to the previously proposed 3D C60 polymers.},
	urldate = {2018-06-13},
	journal = {Carbon},
	author = {Laranjeira, Jorge and Marques, Leonel and Fortunato, Nuno M. and Melle-Franco, Manuel and Strutyński, Karol and Barroso, Manuel},
	month = may,
	year = {2018},
	keywords = {DFT calculations, Fullerene polymers, Ordered binary-alloy structures},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\9HB58DTE\\Laranjeira et al. - 2018 - Three-dimensional C60 polymers with ordered binary.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\TE6V9AIQ\\S0008622318305487.html:text/html},
}

@article{marco_a._belen_twisted_2017,
	title = {Twisted {Aromatic} {Frameworks}: {Readily} {Exfoliable} and {Solution}‐{Processable} {Two}‐{Dimensional} {Conjugated} {Microporous} {Polymers}},
	volume = {129},
	issn = {0044-8249},
	shorttitle = {Twisted {Aromatic} {Frameworks}},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201700271},
	doi = {10.1002/ange.201700271},
	abstract = {Abstract Twisted two?dimensional aromatic frameworks have been prepared by overcrowding the nodes with bulky and rigid substituents. The highly distorted aromatic framework with alternating out?of?plane substituents results in diminished interlayer interactions that favor the exfoliation and dispersion of individual layers in organic media.},
	number = {24},
	urldate = {2018-03-27},
	journal = {Angewandte Chemie},
	author = {{Marco A. Belen} and {Cortizo‐Lacalle Diego} and {Perez‐Miqueo Iñigo} and {Valenti Giovanni} and {Boni Alessandro} and {Plas Jan} and {Strutyński Karol} and {De Feyter Steven} and {Paolucci Francesco} and {Montes Mario} and {Khlobystov Andrei N.} and {Melle‐Franco Manuel} and {Mateo‐Alonso Aurelio}},
	month = jun,
	year = {2017},
	keywords = {Kohlenstoffnanostrukturen, Materialwissenschaften, Nanokohlenstoff, Organische Gerüstverbindungen, Verdrehte aromatische Systeme},
	pages = {7050--7055},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\6W9NWRWG\\Marco A. Belen et al. - 2017 - Twisted Aromatic Frameworks Readily Exfoliable an.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\GHLA25QH\\ange.html:text/html},
}

@article{castro_modeling_2017,
	title = {Modeling the secondary structures of the peptaibols antiamoebin {I} and zervamicin {II} modified with{\textless}{Emphasis} {Type}="{SmallCaps}"{\textgreater} {D}{\textless}/{Emphasis}{\textgreater}-amino acids and proline analogues},
	volume = {23},
	issn = {1610-2940, 0948-5023},
	url = {https://link.springer.com/article/10.1007/s00894-017-3479-5},
	doi = {10.1007/s00894-017-3479-5},
	abstract = {Antiamoebin I (AAM-I) and zervamicin II (Zrv-IIB) are peptaibols that exert antibiotic activity through the insertion/disruption of cell membranes. In this study, we investigated how the folding of these peptaibols are affected when some of their native residues are replaced with proline analogues and asymmetrical D-α,α-dialkyl glycines (two classes of noncanonical amino acids). Systematic substitutions of native Aib, Pro, Hyp, and Iva residues were performed to elucidate the folding properties of the modified peptaibols incorporating noncanonical residues. The secondary structure of a peptaibol influences its ability to incorporate into membranes and therefore its function. Our findings reveal that native Zrv-IIB unfolds considerably in water. The presence of Iva and the noncanonical proline analogue cis-3-amino-L-proline (ALP) in both peptaibols induces helical structures. Inserting asymmetric glycines such as α-methyl-D-leucine (MDL) and α-methyl-D-phenylalanine (MDP) into the peptaibols induces folding. This preorganization in water may help to overcome the energy barrier required for peptaibol insertion into the membrane, as well as to facilitate the formation of transmembrane channels. Open image in new window Graphical abstract AAM-I and Zrv-IIB peptidomimetics carrying MDL and ALP noncanonical amino acids, exhibiting improved helical secondary structure in water},
	language = {en},
	number = {11},
	urldate = {2018-03-27},
	journal = {J Mol Model},
	author = {Castro, Tarsila G. and Micaêlo, Nuno M. and Melle-Franco, Manuel},
	month = nov,
	year = {2017},
	pages = {313},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\Z2IILZDW\\Castro et al. - 2017 - Modeling the secondary structures of the peptaibol.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\ME5TJP6K\\s00894-017-3479-5.html:text/html},
}

@article{martins_tio2/graphene_2018,
	title = {{TiO2}/graphene and {TiO2}/graphene oxide nanocomposites for photocatalytic applications: {A} computer modeling and experimental study},
	volume = {145},
	issn = {1359-8368},
	shorttitle = {{TiO2}/graphene and {TiO2}/graphene oxide nanocomposites for photocatalytic applications},
	url = {http://www.sciencedirect.com/science/article/pii/S1359836817340039},
	doi = {10.1016/j.compositesb.2018.03.015},
	abstract = {This work reports a computational study, focused on graphene (G) and graphene oxide (GO) interfaces with titanium dioxide (TiO2), and an experimental assay on the photocatalytic activity of TiO2/G and TiO2/GO nanocomposites in the degradation of two different pollutants: methylene blue and ciprofloxacin. Both carbon nanostructures were compared due to their different chemical structure: GO is a G derivative with oxygen functional groups which should promote a closer chemical interaction with TiO2 nanoparticles. Computational models of the fundamental properties of the composites indicated potentially improved photocatalytic activity compared to TiO2, namely lower band gaps and charge carrier segregation at the interfaces. These fundamental properties match qualitatively experimental results on methylene blue, which was more effectively degraded by TiO2/G and TiO2/GO nanocomposites than by pure TiO2 under UV light. In contrast, the same nanocomposites were found to be less efficient to degrade ciprofloxacin than pure TiO2 under visible and UV light. Therefore, this work showcases the relevance of an efficient matching between the catalyst and the molecular properties and structure of the pollutant.},
	urldate = {2018-03-27},
	journal = {Composites Part B: Engineering},
	author = {Martins, P. M. and Ferreira, C. G. and Silva, A. R. and Magalhães, B. and Alves, M. M. and Pereira, L. and Marques, P. A. A. P. and Melle-Franco, M. and Lanceros-Méndez, S.},
	month = jul,
	year = {2018},
	pages = {39--46},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\MQKV3YVW\\Martins et al. - 2018 - TiO2graphene and TiO2graphene oxide nanocomposit.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\E4IP4WRU\\S1359836817340039.html:text/html},
}

@article{bouzada_selective_2017,
	title = {Selective {G}-quadruplex binding by oligoarginine-{Ru}(dppz) metallopeptides},
	issn = {1364-548X},
	url = {http://pubs.rsc.org/en/content/articlelanding/2017/cc/c7cc08286j},
	doi = {10.1039/C7CC08286J},
	abstract = {A set of Ru(II) metallopeptides containing the dppz ligand has been synthesized using solid-phase peptide synthesis methods. Fluorescence titration studies show that those metallopeptides featuring an octaarginine tail display a large binding preference for DNA G-quadruplex structures over those lacking the oligocationic domain, and also that the interplay between the octoarginine functionalization and the ancillary ligand in the complex has an important role in the recognition process. Furthermore, the oligoarginine metallopeptides are also efficiently internalized, causing cell death with signs of apoptosis.},
	language = {en},
	urldate = {2017-12-22},
	journal = {Chem. Commun.},
	author = {Bouzada, David and Salvadó, Iria and Barka, Ghofrane and Martínez, Gustavo Rama and Martínez-Costas, Jose and Lorca, Romina and Somoza, Álvaro and Melle-Franco, Manuel and Vázquez, M. Eugenio and López, Miguel Vázquez},
	month = dec,
	year = {2017},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\KYQM9TYM\\C7CC08286J.html:text/html},
}

@article{laranjeira_bonding_2017,
	title = {Bonding {Frustration} in the 9.5 {GPa} fcc {Polymeric} {C60}},
	copyright = {All rights reserved},
	issn = {1862-6270},
	url = {http://onlinelibrary.wiley.com/doi/10.1002/pssr.201700343/full},
	doi = {10.1002/pssr.201700343},
	abstract = {We argue that the face‐centered cubic (fcc) polymeric C60 phase obtained at 9.5 GPa can be mapped onto the classical frustrated Ising fcc antiferromagnet. Extensive density functional theory (DFT) calculations...},
	language = {en},
	urldate = {2017-11-21},
	journal = {physica status solidi (RRL) - Rapid Research Letters},
	author = {Laranjeira, Jorge and Marques, Leonel and Mezouar, Mohamed and Melle‐Franco, Manuel and Strutyński, Karol},
	month = nov,
	year = {2017},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\N6LFEE3I\\full.html:text/html},
}

@article{vilaca_self-assembled_2017,
	title = {Self-assembled {RGD} dehydropeptide hydrogels for drug delivery applications},
	volume = {5},
	copyright = {All rights reserved},
	url = {http://pubs.rsc.org/en/Content/ArticleLanding/2017/TB/C7TB01883E},
	doi = {10.1039/C7TB01883E},
	language = {en},
	number = {43},
	urldate = {2017-11-21},
	journal = {Journal of Materials Chemistry B},
	author = {Vilaça, Helena and Castro, Tarsila and G. Costa, Fernando M. and Melle-Franco, Manuel and Hilliou, Loic and W. Hamley, Ian and S. Castanheira, Elisabete M. and A. Martins, José and T. Ferreira, Paula M.},
	year = {2017},
	pages = {8607--8617},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\GV4FCQSI\\Vilaça et al. - 2017 - Self-assembled RGD dehydropeptide hydrogels for dr.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\5NE4XPDL\\c7tb01883e.html:text/html},
}

@article{salvador_carbon_2017,
	title = {Carbon nanotubes accelerate methane production in pure cultures of methanogens and in a syntrophic coculture},
	volume = {19},
	copyright = {All rights reserved},
	issn = {1462-2920},
	url = {http://onlinelibrary.wiley.com/doi/10.1111/1462-2920.13774/abstract},
	doi = {10.1111/1462-2920.13774},
	abstract = {Carbon materials have been reported to facilitate direct interspecies electron transfer (DIET) between bacteria and methanogens improving methane production in anaerobic processes. In this work, the effect of increasing concentrations of carbon nanotubes (CNT) on the activity of pure cultures of methanogens and on typical fatty acid-degrading syntrophic methanogenic coculture was evaluated. CNT affected methane production by methanogenic cultures, although acceleration was higher for hydrogenotrophic methanogens than for acetoclastic methanogens or syntrophic coculture. Interestingly, the initial methane production rate (IMPR) by Methanobacterium formicicum cultures increased 17 times with 5 g·L−1 CNT. Butyrate conversion to methane by Syntrophomonas wolfei and Methanospirillum hungatei was enhanced (∼1.5 times) in the presence of CNT (5 g·L−1), but indications of DIET were not obtained. Increasing CNT concentrations resulted in more negative redox potentials in the anaerobic microcosms. Remarkably, without a reducing agent but in the presence of CNT, the IMPR was higher than in incubations with reducing agent. No growth was observed without reducing agent and without CNT. This finding is important to re-frame discussions and re-interpret data on the role of conductive materials as mediators of DIET in anaerobic communities. It also opens new challenges to improve methane production in engineered methanogenic processes.},
	language = {en},
	number = {7},
	journal = {Environ Microbiol},
	author = {Salvador, Andreia F. and Martins, Gilberto and Melle-Franco, Manuel and Serpa, Ricardo and Stams, Alfons J.M. and Cavaleiro, Ana J. and Pereira, M. Alcina and Alves, M. Madalena},
	month = jul,
	year = {2017},
	pages = {2727--2739},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\B3IN2GQV\\abstract.html:text/html},
}

@article{cortizo-lacalle_pyrene-fused_2017,
	title = {Pyrene-fused bisphenazinothiadiazoles with red to {NIR} electroluminescence},
	volume = {4},
	copyright = {All rights reserved},
	url = {http://pubs.rsc.org/en/Content/ArticleLanding/2017/QO/C7QO00227K},
	doi = {10.1039/C7QO00227K},
	language = {en},
	number = {5},
	urldate = {2017-05-25},
	journal = {Organic Chemistry Frontiers},
	author = {Cortizo-Lacalle, Diego and Pertegás, Antonio and Melle-Franco, Manuel and J. Bolink, Henk and Mateo-Alonso, Aurelio},
	year = {2017},
	pages = {876--881},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\5PCAD827\\Cortizo-Lacalle et al. - 2017 - Pyrene-fused bisphenazinothiadiazoles with red to .pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\ISTSEEK2\\C7QO00227K.html:text/html},
}

@article{carini_high_2017,
	title = {High conductance values in π-folded molecular junctions},
	volume = {8},
	copyright = {© 2017 Macmillan Publishers Limited, part of Springer Nature. All rights reserved.},
	issn = {2041-1723},
	url = {http://www.nature.com/ncomms/2017/170518/ncomms15195/full/ncomms15195.html},
	doi = {10.1038/ncomms15195},
	abstract = {Foldamers are synthetic oligomers that adopt folded conformations through non-covalent intramolecular interactions. Here, Cariniet al. describe a family of foldamers with a large number of anthracene units that are able to transport charge efficiently at the single-molecule level.},
	language = {en},
	urldate = {2017-05-25},
	journal = {Nature Communications},
	author = {Carini, Marco and Ruiz, Marta P. and Usabiaga, Imanol and Fernández, José A. and Cocinero, Emilio J. and Melle-Franco, Manuel and Diez-Perez, Ismael and Mateo-Alonso, Aurelio},
	month = may,
	year = {2017},
	pages = {15195},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\WATP9E6P\\ncomms15195.html:text/html},
}

@article{garrido_cyclodextrin_2017,
	title = {β–{Cyclodextrin} carbon nanotube-enhanced sensor for ciprofloxacin detection},
	volume = {52},
	copyright = {All rights reserved},
	issn = {1093-4529},
	url = {http://dx.doi.org/10.1080/10934529.2016.1258864},
	doi = {10.1080/10934529.2016.1258864},
	abstract = {A simple and expedite electrochemical methodology was developed for the determination of ciprofloxacin, based on a glassy carbon (GC) electrode modified by a combination of multi-walled carbon nanotubes (MWCNT) with β–cyclodextrin (β–CD) incorporated in a polyaniline film. The combined use of β–CD and MWCNT in the electrochemical sensor leads to a significant signal improvement. The β–CD/MWCNT modified GC electrode exhibited efficient electrocatalytic behavior in the oxidation of ciprofloxacin with relatively high sensitivity, stability and lifetime. Molecular modeling studies showed that ciprofloxacin binds preferably to β–CD rather than to CNT edges, leading to an improved sensitivity of the sensor. Under optimized conditions, a linear calibration curve was obtained for ciprofloxacin in the concentration range 10–80 µM with a detection limit of 50 nM. The analytical performance of this sensor was evaluated for the detection of ciprofloxacin in a wastewater treatment plant effluent.},
	number = {4},
	urldate = {2017-05-25},
	journal = {Journal of Environmental Science and Health, Part A},
	author = {Garrido, Jorge M. P. J. and Melle-Franco, Manuel and Strutyński, Karol and Borges, Fernanda and Brett, Christopher M. A. and Garrido, E. Manuela P. J.},
	month = mar,
	year = {2017},
	pmid = {27925508},
	keywords = {Carbon nanotubes, Ciprofloxacin, electrochemical sensor, β–cyclodextrin},
	pages = {313--319},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\BFZ44UFH\\Garrido et al. - 2017 - β–Cyclodextrin carbon nanotube-enhanced sensor for.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\G5FDX5XV\\10934529.2016.html:text/html},
}

@article{martinez-abadia_synthesis_2017,
	title = {Synthesis and {Properties} of a {Twisted} and {Stable} {Tetracyano}-{Substituted} {Tetrabenzoheptacene}},
	volume = {19},
	copyright = {All rights reserved},
	issn = {1523-7060},
	url = {http://dx.doi.org/10.1021/acs.orglett.7b00493},
	doi = {10.1021/acs.orglett.7b00493},
	abstract = {An approach for the synthesis of pyrene-fused acenes that allows the introduction of electron-withdrawing cyano groups in key positions that simultaneously (i) induce twists in the aromatic framework and (ii) stabilize the LUMO level is reported. This combination of steric and electronic features provide a twisted, stable, and n-type tetrabenzoheptacene as confirmed by a combination of theoretical calculations and optical, electrochemical, thermal, and electrical characterization.},
	number = {7},
	urldate = {2017-05-25},
	journal = {Org. Lett.},
	author = {Martínez-Abadía, Marta and Antonicelli, Gabriella and Zuccatti, Elisabetta and Atxabal, Ainhoa and Melle-Franco, Manuel and Hueso, Luis E. and Mateo-Alonso, Aurelio},
	month = apr,
	year = {2017},
	pages = {1718--1721},
	file = {ACS Full Text PDF w/ Links:C\:\\Users\\manue\\Zotero\\storage\\DBDH5EFZ\\Martínez-Abadía et al. - 2017 - Synthesis and Properties of a Twisted and Stable T.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\ZNNMX87H\\acs.orglett.html:text/html},
}

@article{martins_permeation_2017,
	title = {Permeation of skin with ({C60}) fullerene dispersions},
	copyright = {All rights reserved},
	issn = {1618-2863},
	url = {http://onlinelibrary.wiley.com/doi/10.1002/elsc.201600244/abstract},
	doi = {10.1002/elsc.201600244},
	abstract = {Dispersions in transcutol/isopropyl myristate make C60 fullerene molecules suitable for transdermal delivery. We found that C60 can successfully permeate the skin using pig skin in Franz diffusion cells. Molecular dynamics simulations and transmission electron microscopy confirmed these observations. Basic cosmetic formulations with transcutol/isopropyl myristate without harsh organic solvents show a high potential for delivery of C60 for biopharmaceutical and cosmetics applications.},
	language = {en},
	urldate = {2017-05-25},
	journal = {Eng. Life Sci.},
	author = {Martins, Madalena and Azoia, Nuno G. and Melle-Franco, Manuel and Ribeiro, Artur and Cavaco-Paulo, Artur},
	month = feb,
	year = {2017},
	keywords = {Cosmetics, Delivery, Dispersion, Fullerene C60, Transdermal},
	pages = {n/a--n/a},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\C68QD7DX\\Martins et al. - 2017 - Permeation of skin with (C60) fullerene dispersion.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\Z72EFUWC\\abstract.html:text/html},
}

@article{marco_bistriisopropylsilylethynyl-substituted_2016,
	title = {Bis(triisopropylsilylethynyl)-substituted pyrene-fused tetraazaheptacene: synthesis and properties},
	volume = {18},
	copyright = {All rights reserved},
	issn = {1463-9084},
	shorttitle = {Bis(triisopropylsilylethynyl)-substituted pyrene-fused tetraazaheptacene},
	url = {http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07656k},
	doi = {10.1039/C5CP07656K},
	abstract = {The synthesis and characterisation of a pyrene-fused tetraazaheptacene that is constituted of two terminal pyrene units and a central tetraazaanthracene core are reported. The optoelectronic properties (experimental and calculated) of this heptacene derivative are discussed together with its charge transport properties in thin films.},
	language = {en},
	number = {17},
	urldate = {2016-11-03},
	author = {Marco, A. Belén and Gozalvez, Cristian and Olano, Mikel and Sun, Xiangnan and Atxabal, Ainhoa and Melle-Franco, Manuel and Hueso, Luis E. and Mateo-Alonso, Aurelio},
	month = apr,
	year = {2016},
	pages = {11616--11619},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\PVEK7WVJ\\Marco et al. - 2016 - Bis(triisopropylsilylethynyl)-substituted pyrene-f.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\WAIS4ZPZ\\c5cp07656k.html:text/html},
}

@article{antonicelli_k-conjugated_2016,
	title = {K-{Conjugated} {Dibenzoazahexacenes}},
	volume = {18},
	copyright = {All rights reserved},
	issn = {1523-7060},
	url = {http://dx.doi.org/10.1021/acs.orglett.6b02332},
	doi = {10.1021/acs.orglett.6b02332},
	abstract = {The synthesis and properties of two highly stable K-conjugated dibenzoazahexacenes are reported. Single-crystal X-ray, optoelectronic, and electrochemical characterization combined with theoretical studies show a favorable molecular packing and an optimal energy alignment of their frontier orbitals for charge transport. Electrical characterization illustrates that the preferential transport of holes or electrons depends on the number of N atoms in the aromatic framework.},
	number = {18},
	urldate = {2016-11-03},
	journal = {Org. Lett.},
	author = {Antonicelli, Gabriella and Gozalvez, Cristian and Atxabal, Ainhoa and Melle-Franco, Manuel and Hueso, Luis E. and Mateo-Alonso, Aurelio},
	month = sep,
	year = {2016},
	pages = {4694--4697},
	file = {ACS Full Text PDF w/ Links:C\:\\Users\\manue\\Zotero\\storage\\T3VVHCQ8\\Antonicelli et al. - 2016 - K-Conjugated Dibenzoazahexacenes.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\NAD6QE4E\\acs.orglett.html:text/html},
}

@article{ortiz_engineering_2016,
	title = {Engineering spin exchange in nonbipartite graphene zigzag edges},
	volume = {94},
	copyright = {All rights reserved},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.94.094414},
	doi = {10.1103/PhysRevB.94.094414},
	abstract = {The rules that govern spin exchange interaction in pristine graphene nanostructures are constrained by the bipartite character of the lattice, so that the sign of the exchange is determined by whether magnetic moments are on the same sublattice or not. The synthesis of graphene ribbons with perfect zigzag edges and a fluoranthene group with a pentagon ring, a defect that breaks the bipartite nature of the honeycomb lattice, has been recently demonstrated. Here we address how the electronic and spin properties of these structures are modified by such defects, both for indirect exchange interactions as well as the emergent edge magnetism, studied both with density functional theory and mean-field Hubbard model calculations. In all instances we find that the local breakdown of the bipartite nature at the defect reverts the sign of the otherwise ferromagnetic correlations along the edge, introducing a locally antiferromagnetic intraedge coupling and, for narrow ribbons, also revert the antiferromagnetic interedge interactions that are normally found in pristine ribbons. Our findings show that these pentagon defects are a resource that permits us to engineer the spin exchange interactions in graphene-based nanostructures.},
	number = {9},
	urldate = {2016-11-01},
	journal = {Phys. Rev. B},
	author = {Ortiz, R. and Lado, J. L. and Melle-Franco, M. and Fernández-Rossier, J.},
	month = sep,
	year = {2016},
	pages = {094414},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\NDHMN7V7\\PhysRevB.94.html:text/html},
}

@article{cortizo-lacalle_bisthiadiazole-fused_2015,
	title = {Bisthiadiazole-{Fused} {Tetraazapentacenequinone}: {An} {Air}-{Stable} {Solution}-{Processable} n-{Type} {Organic} {Semiconductor}},
	volume = {17},
	copyright = {All rights reserved},
	issn = {1523-7052},
	shorttitle = {Bisthiadiazole-{Fused} {Tetraazapentacenequinone}},
	doi = {10.1021/acs.orglett.5b03099},
	abstract = {The synthesis and characterization of a tetraazapentacenequinone fused to two thiadiazoles is reported. This linear derivative constituting seven fused rings shows a very low LUMO level (-4.46 eV) and a low HOMO-LUMO gap (1.77 eV). Its high solubility, endowed by four triisopropylsilyl groups, allows the fabrication of air-stable field-effect transistors by liquid deposition methods that show electron mobilities up to 2.42 × 10(-3) cm(2) V(-1) s(-1) without any device optimization.},
	language = {eng},
	number = {23},
	journal = {Org. Lett.},
	author = {Cortizo-Lacalle, Diego and Gozalvez, Cristian and Olano, Mikel and Sun, Xiangnan and Melle-Franco, Manuel and Hueso, Luis E. and Mateo-Alonso, Aurelio},
	month = dec,
	year = {2015},
	pmid = {26588192},
	pages = {5902--5905},
}

@article{cortizo-lacalle_twisted_2015,
	title = {Twisted hexaazatrianthrylene: synthesis, optoelectronic properties and near-infrared electroluminescent heterojunctions thereof},
	volume = {3},
	copyright = {All rights reserved},
	issn = {2050-7534},
	shorttitle = {Twisted hexaazatrianthrylene},
	url = {http://pubs.rsc.org/en/content/articlelanding/2015/tc/c5tc01754h},
	doi = {10.1039/C5TC01754H},
	abstract = {The synthesis, optoelectronic properties and near-infrared electroluminescent heterojunctions of a twisted and soluble 7,8,15,16,23,24-hexaazatrianthrylene derivative are reported.},
	language = {en},
	number = {35},
	urldate = {2016-04-05},
	journal = {J. Mater. Chem. C},
	author = {Cortizo-Lacalle, Diego and Pertegás, Antonio and Martínez-Sarti, Laura and Melle-Franco, Manuel and Bolink, Henk J. and Mateo-Alonso, Aurelio},
	month = aug,
	year = {2015},
	pages = {9170--9174},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\NIFBZNNV\\Cortizo-Lacalle et al. - 2015 - Twisted hexaazatrianthrylene synthesis, optoelect.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\8UKZBHXB\\c5tc01754h.html:text/html},
}

@article{melle-franco_modeling_2015,
	title = {Modeling {Nanotube} {Caps}: {The} {Relationship} {Between} {Fullerenes} and {Caps}},
	volume = {119},
	copyright = {All rights reserved},
	issn = {1520-5215},
	shorttitle = {Modeling {Nanotube} {Caps}},
	doi = {10.1021/acs.jpca.5b09244},
	abstract = {We present a novel method to calculate energies of nanotube caps with different levels of accuracy and a comprehensive study of its application to the IPR caps of the (10,0) carbon nanotube. The two most stable caps for (10,0) have 42 atoms, an energy of 8.7 eV, and correspond to sections of the third most abundant fullerene, C84. These caps are isoenergetic with a chemically unstable cap with 40 carbon atoms related to a C80 isomer that is also chemically unstable. Energies for the other caps are between 9.3 and 10 eV. A method to calculate cap energetics with fullerenes with an error less than 3\% is also presented.},
	language = {eng},
	number = {51},
	journal = {J Phys Chem A},
	author = {Melle-Franco, Manuel and Brinkmann, Gunnar and Zerbetto, Francesco},
	month = dec,
	year = {2015},
	pmid = {26654289},
	pages = {12839--12844},
}

@article{araujo_grafting_2016,
	title = {Grafting of adipic anhydride to carbon nanotubes through a {Diels}-{Alder} cycloaddition/oxidation cascade reaction},
	volume = {98},
	copyright = {All rights reserved},
	issn = {0008-6223},
	url = {http://www.sciencedirect.com/science/article/pii/S0008622315304152},
	doi = {10.1016/j.carbon.2015.11.004},
	abstract = {Different reactions have been reported for the successful functionalization of carbon nanotubes (CNT). The Diels-Alder cycloaddition is recognized as a plausible chemical approach, but few reports are known where this strategy has been used. In this study, the functionalization was performed by 1,3-butadiene generated from 3-sulfolene under heating conditions in diglyme. This simple and easily scalable method resulted in functionalized CNT with mass losses of 10–23\% by thermogravimetric analysis (nitrogen atmosphere). The functionalization was also supported by acid-base titration, elemental analysis, temperature programmed desorption and X-ray photoelectron spectroscopy. The high content in oxygen detected on the CNT surface was assigned to anhydride formation due to a cascade oxidation of the alkene groups generated in the cycloaddition reaction. The complete evolution of the alkene leads to a grafting density of 4.2 mmol g−1 for the anhydride moiety. Ab-initio calculations in CNT model systems indicate that the Diels-Alder addition of butadiene is a feasible process and that subsequent oxidation reactions may result in the formation of the anhydride moiety. The presence of the anhydride group is a valuable asset for grafting a multitude of complex molecules, namely through the nucleophilic addition of amines.},
	urldate = {2016-04-05},
	journal = {Carbon},
	author = {Araújo, Rui Filipe and Proença, Maria Fernanda and Silva, Carlos Jorge and Castro, Tarsila G. and Melle-Franco, Manuel and Paiva, Maria Conceição and Villar-Rodil, Silvia and Tascón, Juan Manuel D.},
	month = mar,
	year = {2016},
	pages = {421--431},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\F5UIWCCI\\Araújo et al. - 2016 - Grafting of adipic anhydride to carbon nanotubes t.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\BFRJKWEC\\S0008622315304152.html:text/html},
}

@book{kamat_exciting_2002,
	title = {The {Exciting} {World} of {Nanocages} and {Nanotubes}: {Proceedings} of the {International} {Symposium} on {Fullerenes}, {Nanotubes}, and {Carbon} {Nanoclusters}},
	copyright = {All rights reserved},
	isbn = {978-1-56677-333-1},
	shorttitle = {The {Exciting} {World} of {Nanocages} and {Nanotubes}},
	language = {en},
	publisher = {The Electrochemical Society},
	author = {Kamat, Prashant V. and Guldi, Dirk M. and Kadish, Karl M.},
	month = jan,
	year = {2002},
}

@article{cioffi_carbon_2009,
	title = {A {Carbon} {Nano}-{Onion}–{Ferrocene} {Donor}–{Acceptor} {System}: {Synthesis}, {Characterization} and {Properties}},
	volume = {15},
	copyright = {Copyright © 2009 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3765},
	shorttitle = {A {Carbon} {Nano}-{Onion}–{Ferrocene} {Donor}–{Acceptor} {System}},
	url = {http://onlinelibrary.wiley.com/doi/10.1002/chem.200801818/abstract},
	doi = {10.1002/chem.200801818},
	abstract = {Don't cry! The attachment of ferrocene moieties on the surface of carbon nano-onions influences the electrochemical properties of these moieties and the photophysical properties of the carbon nano-onions (see figure). Quantum chemical calculations confirm that the spectral properties of carbon nano-onions depend on their size and the degree of functionalisation. We describe the synthesis and characterization of a novel ferrocene–carbon onion derivative, where ferrocene acts as an electron-donating moiety, while the carbon nano-onion (CNO) serves as the electron acceptor. CNOs were functionalized by 1,3-dipolar cycloaddition and the resulting products were characterized by transmission electron microscopy, thermogravimetric analysis, Raman and energy dispersive spectroscopies. The electronic properties of the Fc–CNO derivative were investigated by electrochemical and photophysical techniques, complemented by quantum chemical calculations. On average, the CNOs have a spherical appearance with six shells. Functionalization saturates one carbon atom in 36 carbon atoms on the outer cage of the CNO. Through-space interactions between the Fc moiety and the CNO core were detected electrochemically. Fluorescence was observed at low and high energies with an intrinsic decay that is faster at lower energies. Based on theory and experiment, we conclude that, after absorption of a photon at low energy, there is emission from CNOs characterized by larger external shells and a lower degree of functionalization. At high energy, emission comes from CNOs with smaller external shells and a higher degree of functionalization.},
	language = {en},
	number = {17},
	urldate = {2015-08-03},
	journal = {Chem. Eur. J.},
	author = {Cioffi, Carla T. and Palkar, Amit and Melin, Frederic and Kumbhar, Amar and Echegoyen, Luis and Melle-Franco, Manuel and Zerbetto, Francesco and Rahman, G. M. Aminur and Ehli, Christian and Sgobba, Vito and Guldi, Dirk M. and Prato, Maurizio},
	month = apr,
	year = {2009},
	keywords = {cycloaddition, electrochemistry, electron transfer, FULLERENES, Nanoparticles},
	pages = {4419--4427},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\QS5MQ42X\\Cioffi et al. - 2009 - A Carbon Nano-Onion–Ferrocene Donor–Acceptor Syste.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\VHFZN6EI\\abstract.html:text/html},
}

@article{choudhary_hexaazatrinaphthylenes_2014,
	title = {Hexaazatrinaphthylenes with {Different} {Twists}},
	volume = {20},
	copyright = {Copyright © 2014 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3765},
	url = {http://onlinelibrary.wiley.com/doi/10.1002/chem.201304071/abstract},
	doi = {10.1002/chem.201304071},
	abstract = {A synthetic strategy that allows the induction of twist angles of different sizes in 5,6,11,12,17,18-hexaazatrinaphthylene (HATNA) chromophores is reported. The different twist angles are accompanied by measurable changes in the emission and electrochemical characteristics of HATNA.},
	language = {en},
	number = {6},
	urldate = {2015-08-03},
	journal = {Chem. Eur. J.},
	author = {Choudhary, Sunil and Gozalvez, Cristian and Higelin, Alexander and Krossing, Ingo and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = feb,
	year = {2014},
	keywords = {electrochemistry, fluorescence, hexaazatrinaphthylenes, Polycyclic aromatic hydrocarbons, twisted aromatics},
	pages = {1525--1528},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\SRU5Q7A9\\Choudhary et al. - 2014 - Hexaazatrinaphthylenes with Different Twists.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\R358EB8M\\abstract.html:text/html},
}

@article{araujo_efficient_2013,
	title = {Efficient dispersion of multi-walled carbon nanotubes in aqueous solution by non-covalent interaction with perylene bisimides},
	volume = {3},
	copyright = {All rights reserved},
	issn = {2046-2069},
	url = {http://pubs.rsc.org/en/content/articlelanding/2013/ra/c3ra42422g},
	doi = {10.1039/C3RA42422G},
	abstract = {A selection of bolaamphiphilic perylene bisimides (PBI) were prepared from the reaction of perylenetetracarboxylic dianhydride with α-amino acids. These molecules were obtained in good yield using a simple synthetic protocol and avoiding the need for complex purification methods, a major advantage for future applications. Carbon nanotubes (CNT) were dispersed in an aqueous solution of the PBI, buffered at pH 7, and the suspension was studied by absorption and emission spectroscopy. PBI functionalized with Boc-lysine and phenylalanine led to an excellent suspension of CNT in water, stable for at least 24 h at room temperature. Theoretical calculations were used to support and explain the experimental observations.},
	language = {en},
	number = {46},
	urldate = {2015-08-03},
	journal = {RSC Adv.},
	author = {Araújo, Rui Filipe and Silva, Carlos Jorge R. and Paiva, Maria Conceição and Franco, Manuel Melle and Proença, Maria Fernanda},
	month = nov,
	year = {2013},
	pages = {24535--24542},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\9C35RQVF\\c3ra42422g.html:text/html},
}

@incollection{almeida_two_2014,
	series = {Lecture {Notes} in {Computer} {Science}},
	title = {Two {High}-{Performance} {Alternatives} to {ZLIB} {Scientific}-{Data} {Compression}},
	copyright = {©2014 Springer International Publishing Switzerland},
	isbn = {978-3-319-09146-4 978-3-319-09147-1},
	url = {http://link.springer.com/chapter/10.1007/978-3-319-09147-1_45},
	abstract = {ZLIB is used in diverse frameworks by the scientific community, both to reduce disk storage and to alleviate pressure on I/O. As it becomes a bottleneck on multi-core systems, higher throughput alternatives must be considered, exploring parallelism and/or more effective compression schemes. This work provides a comparative study of the ZLIB, LZ4 and FPC compressors (serial and parallel implementations), focusing on CR, bandwidth and speedup. LZ4 provides very high throughput (decompressing over 1GB/s versus 120MB/s for ZLIB) but its CR suffers a degradation of 5-10\%. FPC also provides higher throughputs than ZLIB, but the CR varies a lot with the data. ZLIB and LZ4 can achieve almost linear speedups for some datasets, while current implementation of parallel FPC provides little if any performance gain. For the ROOT dataset, LZ4 was found to provide higher CR, scalability and lower memory consumption than FPC, thus emerging as a better alternative to ZLIB.},
	language = {en},
	number = {8582},
	urldate = {2015-08-03},
	booktitle = {Computational {Science} and {Its} {Applications} – {ICCSA} 2014},
	publisher = {Springer International Publishing},
	author = {Almeida, Samuel and Oliveira, Vitor and Pina, António and Melle-Franco, Manuel},
	editor = {Murgante, Beniamino and Misra, Sanjay and Rocha, Ana Maria A. C. and Torre, Carmelo and Rocha, Jorge Gustavo and Falcão, Maria Irene and Taniar, David and Apduhan, Bernady O. and Gervasi, Osvaldo},
	month = jun,
	year = {2014},
	keywords = {Algorithm Analysis and Problem Complexity, Computer Communication Networks, Data Compression, Data Mining and Knowledge Discovery, FPC, Information Systems Applications (incl. Internet), LZ4, Parallel Compression, ROOT, Scientific Data, Simulation and Modeling, Software Engineering, ZLIB},
	pages = {623--638},
}

@article{garrido_microencapsulation_2014,
	title = {Microencapsulation of herbicide {MCPA} with native β-cyclodextrin and its methyl and hydroxypropyl derivatives: {An} experimental and theoretical investigation},
	volume = {1061},
	copyright = {All rights reserved},
	issn = {0022-2860},
	shorttitle = {Microencapsulation of herbicide {MCPA} with native β-cyclodextrin and its methyl and hydroxypropyl derivatives},
	url = {http://www.sciencedirect.com/science/article/pii/S0022286013011010},
	doi = {10.1016/j.molstruc.2013.12.067},
	abstract = {When a pesticide is released into the environment, most of it is lost before it reaches its target. An effective way to reduce environmental losses of pesticides is by using controlled release technology. Microencapsulation becomes a promising technique for the production of controlled release agricultural formulations. In this work, the microencapsulation of chlorophenoxy herbicide MCPA with native β-cyclodextrin and its methyl and hydroxypropyl derivatives was investigated. The phase solubility study showed that both native and β-CD derivatives increased the water solubility of the herbicide and inclusion complexes are formed in a stoichiometric ratio of 1:1. The stability constants describing the extent of formation of the complexes have been determined by phase solubility studies. 1H NMR experiments were also accomplished for the prepared solid systems and the data gathered confirm the formation of the inclusion complexes. 1H NMR data obtained for the MCPA/CDs complexes disclosed noticeable proton shift displacements for OCH2 group and H6 aromatic proton of MCPA provided clear evidence of inclusion complexation process, suggesting that the phenyl moiety of the herbicide was included in the hydrophobic cavity of CDs. Free energy molecular mechanics calculations confirm all these findings.

The gathered results can be regarded as an essential step to the development of controlled release agricultural formulations containing herbicide MCPA.},
	urldate = {2015-08-03},
	journal = {Journal of Molecular Structure},
	author = {Garrido, Jorge and Cagide, Fernando and Melle-Franco, Manuel and Borges, Fernanda and Garrido, E. Manuela},
	month = mar,
	year = {2014},
	keywords = {Inclusion complex, MCPA, Phenoxyacetic acid herbicides, β-Cyclodextrin},
	pages = {76--81},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\ZXQW3JKI\\Garrido et al. - 2014 - Microencapsulation of herbicide MCPA with native β.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\PDI8ZJ4B\\S0022286013011010.html:text/html},
}

@article{more_twisted_2014,
	title = {Twisted pyrene-fused azaacenes},
	volume = {50},
	copyright = {All rights reserved},
	issn = {1364-548X},
	url = {http://pubs.rsc.org/en/content/articlelanding/2014/cc/c3cc48742c},
	doi = {10.1039/C3CC48742C},
	abstract = {An approach for introducing twists in pyrene-fused azaacenes is reported. Depending on the volume and the rigidity of the silyl groups, different-sized twist angles, which oscillate between 4° and 24°, are induced along the longitudinal conjugated backbone.},
	language = {en},
	number = {16},
	urldate = {2015-08-03},
	journal = {Chem. Commun.},
	author = {More, Sandeep and Choudhary, Sunil and Higelin, Alexander and Krossing, Ingo and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = jan,
	year = {2014},
	pages = {1976--1979},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\6IUKS98S\\More et al. - 2014 - Twisted pyrene-fused azaacenes.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\P6P7II3M\\c3cc48742c.html:text/html},
}

@article{cunha_self-assembled_2015,
	title = {Self-{Assembled} {Functionalized} {Graphene} {Nanoribbons} from {Carbon} {Nanotubes}},
	volume = {4},
	copyright = {© 2014 The Authors. Published by Wiley-VCH Verlag GmbH \& Co. KGaA., This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.},
	issn = {2191-1363},
	url = {http://onlinelibrary.wiley.com/doi/10.1002/open.201402135/abstract},
	doi = {10.1002/open.201402135},
	abstract = {Graphene nanoribbons (GNR) were generated in ethanol solution by unzipping pyrrolidine-functionalized carbon nanotubes under mild conditions. Evaporation of the solvent resulted in regular few-layer stacks of graphene nanoribbons observed by transmission electron microscopy (TEM) and X-ray diffraction. The experimental interlayer distance (0.49–0.56 nm) was confirmed by computer modelling (0.51 nm). Computer modelling showed that the large interlayer spacing (compared with graphite) is due to the presence of the functional groups and depends on their concentration. Stacked nanoribbons were observed to redissolve upon solvent addition. This preparation method could allow the fine-tuning of the interlayer distances by controlling the number and/or the nature of the chemical groups in between the graphene layers.},
	language = {en},
	number = {2},
	urldate = {2015-08-03},
	journal = {ChemistryOpen},
	author = {Cunha, Eunice and Proença, Maria Fernanda and Costa, Florinda and Fernandes, António J. and Ferro, Marta A. C. and Lopes, Paulo E. and González-Debs, Mariam and Melle-Franco, Manuel and Deepak, Francis Leonard and Paiva, Maria C.},
	month = apr,
	year = {2015},
	keywords = {molecular modelling, graphene, Nanostructures, self-assemble},
	pages = {115--119},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\C6V2MTKM\\Cunha et al. - 2015 - Self-Assembled Functionalized Graphene Nanoribbons.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\JUG5A542\\abstract.html:text/html},
}

@article{dallavalle_graphene_2015,
	title = {Graphene {Can} {Wreak} {Havoc} with {Cell} {Membranes}},
	volume = {7},
	copyright = {All rights reserved},
	issn = {1944-8244},
	url = {http://dx.doi.org/10.1021/am508938u},
	doi = {10.1021/am508938u},
	abstract = {Molecular dynamics?coarse grained to the level of hydrophobic and hydrophilic interactions?shows that small hydrophobic graphene sheets pierce through the phospholipid membrane and navigate the double layer, intermediate size sheets pierce the membrane only if a suitable geometric orientation is met, and larger sheets lie mainly flat on the top of the bilayer where they wreak havoc with the membrane and create a patch of upturned phospholipids. The effect arises in order to maximize the interaction between hydrophobic moieties and is quantitatively explained in terms of flip-flops by the analysis of the simulations. Possible severe biological consequences are discussed.},
	number = {7},
	urldate = {2015-08-03},
	journal = {ACS Appl. Mater. Interfaces},
	author = {Dallavalle, Marco and Calvaresi, Matteo and Bottoni, Andrea and Melle-Franco, Manuel and Zerbetto, Francesco},
	month = feb,
	year = {2015},
	pages = {4406--4414},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\TSQJVQPP\\am508938u.html:text/html},
}

@article{garcia_short_2015,
	title = {A short pyrene-fused pyrazaacene with red to near-infrared photoluminescence},
	volume = {51},
	copyright = {All rights reserved},
	issn = {1364-548X},
	url = {http://pubs.rsc.org/en/content/articlelanding/2015/cc/c5cc02459e},
	doi = {10.1039/C5CC02459E},
	abstract = {A pyrene-fused pyrazaacene with only four linearly-fused aromatic rings is reported, which remarkably shows emission at red to NIR wavelengths (λem = 687 nm). This exceeds the emission wavelengths observed for azaacenes with the same number of linearly-fused rings.},
	language = {en},
	number = {38},
	urldate = {2015-08-03},
	journal = {Chem. Commun.},
	author = {García, Raúl and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = apr,
	year = {2015},
	pages = {8037--8040},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\S836GVB2\\García et al. - 2015 - A short pyrene-fused pyrazaacene with red to near-.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\IHVCRQDA\\C5CC02459E.html:text/html},
}

@article{gil_how_2015,
	title = {How the {Intercalation} of {Phenanthroline} {Affects} the {Structure}, {Energetics}, and {Bond} {Properties} of {DNA} {Base} {Pairs}: {Theoretical} {Study} {Applied} to {Adenine}–{Thymine} and {Guanine}–{Cytosine} {Tetramers}},
	volume = {11},
	copyright = {All rights reserved},
	issn = {1549-9618},
	shorttitle = {How the {Intercalation} of {Phenanthroline} {Affects} the {Structure}, {Energetics}, and {Bond} {Properties} of {DNA} {Base} {Pairs}},
	url = {http://dx.doi.org/10.1021/ct5006104},
	doi = {10.1021/ct5006104},
	abstract = {The effects of phenanthroline (phen) intercalation on the structure, energetics, and bonding of adenine?thymine and guanine?cytosine tetramers (A?T/T?A and G?C/C?G) were studied through density functional theory (DFT) using functionals that were recently improved to consider the effect of dispersion forces. Our results given by energy decomposition analysis show that the dispersion contribution, ?Edisp, is the most important contribution to the interaction energy, ?Eint. However, it is not enough to compensate the Pauli repulsion term, ?EPauli, and the roles of the orbital contribution, ?Eorb, and, in particular, the electrostatic contribution, ?Eelstat, become crucial for the stabilization of the structures in the intercalation process. On the other hand, for G?C/C?G systems, hydrogen-bonding (HB) interactions are more important than stacking (S) interactions, whereas for A?T/T?A systems, HB and S become competitive. Moreover, intercalation produces important changes not only in the hydrogen bonds of base pairs, because S and HB are deeply connected, but also in other characteristic geometric parameters of the base pairs.},
	number = {6},
	urldate = {2015-08-03},
	journal = {J. Chem. Theory Comput.},
	author = {Gil, Adrià and Melle-Franco, Manuel and Branchadell, Vicenç and Calhorda, Maria José},
	month = jun,
	year = {2015},
	pages = {2714--2728},
	file = {ACS Full Text PDF w/ Links:C\:\\Users\\manue\\Zotero\\storage\\S7BZ5TEM\\Gil et al. - 2015 - How the Intercalation of Phenanthroline Affects th.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\UWQNGPSU\\ct5006104.html:text/html},
}

@article{gusmao_probing_2015,
	title = {Probing the surface of oxidized carbon nanotubes by selective interaction with target molecules},
	volume = {57},
	copyright = {All rights reserved},
	issn = {1388-2481},
	url = {http://www.sciencedirect.com/science/article/pii/S1388248115001204},
	doi = {10.1016/j.elecom.2015.04.016},
	abstract = {Screen printed carbon electrodes (SPCE) were modified with pristine and oxidized carbon nanotubes (CNTprist and CNTox, respectively). The extent of CNT oxidation evaluated by TGA increased with the time of reflux in nitric acid. The CNTox surface coverage by quinoid/phenolic functional groups was quantified by their voltammetric response at low redox potentials. Cyclic voltammetry was performed with SPCE-CNTox on solutions of hydroquinone, dopamine and ferricyanide used as model compounds. The sensitivity of reduced/oxidized forms of these molecules to the oxygen-containing functional groups of the CNTox was evaluated by the current intensity. Compounds with phenol/amine groups show a large increase of the current intensity with increasing CNT oxidation, while for carbonyl containing compounds only a negligible effect was perceived. Molecules that can hydrogen bond to the CNT functional groups interact better with the electrode surface, and this is supported by theoretical calculations. This showcases the use of CNTox modified SPCE for selective sensing.},
	urldate = {2015-08-03},
	journal = {Electrochemistry Communications},
	author = {Gusmão, Rui and Melle-Franco, Manuel and Geraldo, Dulce and Bento, Fátima and Paiva, Maria C. and Proença, Fernanda},
	month = aug,
	year = {2015},
	keywords = {Carbon nanotubes oxidation, Cyclic voltammetry, Dopamine, Hydroquinone, Screen-printed carbon electrodes},
	pages = {22--26},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\RQ6TS9Q6\\Gusmão et al. - 2015 - Probing the surface of oxidized carbon nanotubes b.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\F9H3EZ42\\S1388248115001204.html:text/html},
}

@article{marco_electron-conducting_2015,
	title = {An electron-conducting pyrene-fused phenazinothiadiazole},
	volume = {51},
	copyright = {All rights reserved},
	issn = {1364-548X},
	url = {http://pubs.rsc.org/en/content/articlelanding/2015/cc/c5cc03096j},
	doi = {10.1039/C5CC03096J},
	abstract = {A pyrene-fused phenazinothiadiazole that shows electron mobilities (μe = 0.016 cm2 V−1 s−1) two orders of magnitude higher than those reported for pyrene-fused pyrazaacenes is described.},
	language = {en},
	number = {53},
	urldate = {2015-08-03},
	journal = {Chem. Commun.},
	author = {Marco, A. Belen and Cortizo-Lacalle, Diego and Gozalvez, Cristian and Olano, Mikel and Atxabal, Ainhoa and Sun, Xiangnan and Melle-Franco, Manuel and Hueso, Luis E. and Mateo-Alonso, Aurelio},
	month = jun,
	year = {2015},
	pages = {10754--10757},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\2WKE92EP\\Marco et al. - 2015 - An electron-conducting pyrene-fused phenazinothiad.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\VGDTVZXS\\c5cc03096j.html:text/html},
}

@article{melle-franco_uthrene_2015,
	title = {Uthrene, a radically new molecule?},
	volume = {51},
	copyright = {All rights reserved},
	issn = {1364-548X},
	url = {http://pubs.rsc.org/en/content/articlelanding/2015/cc/c5cc01276g},
	doi = {10.1039/C5CC01276G},
	abstract = {We have studied uthrene with a large range of quantum chemical models. Uthrene is predicted to be naturally twisted and to possess a triplet ground state, making it the smallest non-planar polycyclic biradical that can be derived from graphene.},
	language = {en},
	number = {25},
	urldate = {2015-08-03},
	journal = {Chem. Commun.},
	author = {Melle-Franco, Manuel},
	month = mar,
	year = {2015},
	pages = {5387--5390},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\7DGHSG28\\Melle-Franco - 2015 - Uthrene, a radically new molecule.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\KSG5M2EC\\c5cc01276g.html:text/html},
}

@article{bandow_unique_2001,
	title = {Unique magnetism observed in single-wall carbon nanohorns},
	volume = {73},
	issn = {0947-8396, 1432-0630},
	url = {http://link.springer.com/article/10.1007/s003390100794},
	doi = {10.1007/s003390100794},
	abstract = {The magnetic properties of single-wall carbon nanohorns (SWNH) were studied by electron spin resonance (ESR) and static magnetic susceptibility measurements. The SWNHs were ESR active with linewidth (ΔH) of ∼6 G in vacuo at room temperature. ΔH was susceptible to the partial pressure of O2 and became 53 G at 1 atmospheric pressure of O2, while the integrated ESR intensity was independent on O2 pressure and behaved as Curie-like, suggesting an intrinsic ESR origin with localized electron spin character. The diamagnetic susceptibility for SWNHs indicated a value smaller than that of randomly oriented graphite by an order of magnitude, but showing a magnitude comparable to those of C60 and C70. It is suggested that the large diamagnetism expecting for sp2 networked carbon materials will be canceled by the Van Vleck constant paramagnetism.},
	language = {en},
	number = {3},
	urldate = {2015-01-28},
	journal = {Appl Phys A},
	author = {Bandow, S. and Kokai, F. and Takahashi, K. and Yudasaka, M. and Iijima, S.},
	month = sep,
	year = {2001},
	keywords = {PACS: 81.05.Tp; 75.20.-g; 76.30.-v},
	pages = {281--285},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\465SMV6T\\s003390100794.html:text/html},
}

@article{netshisaulu_studies_1999,
	title = {Studies of disorder in {Cd1}-x {Pb} x {F2} mixed crystals},
	volume = {149},
	copyright = {All rights reserved},
	issn = {1042-0150},
	url = {http://dx.doi.org/10.1080/10420159908230162},
	doi = {10.1080/10420159908230162},
	abstract = {The local environments of Cd and Pb cations in Cd1-x Pb x F2 as a function of x have been measured by means of extended X-ray absorption fine structure (EXAFS). The compositional dependence of disorder has been studied and reveals that the second shell structures for the Cd- and Pb-edges decrease with concentration for x {\textless} 0.6 and are completely washed out at},
	number = {1-4},
	urldate = {2015-01-18},
	journal = {Radiation Effects and Defects in Solids},
	author = {Netshisaulu, T. T. and Melle-franco, M. and Chadwick, A. V. and Ngoepe, P. E.},
	month = nov,
	year = {1999},
	pages = {243--248},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\6GNFG6ET\\10420159908230162.html:text/html},
}

@inproceedings{georgakilas_organic_2002,
	title = {Organic {Functionalized} {Carbon} {Nanotubes}},
	volume = {633},
	copyright = {All rights reserved},
	url = {http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.1514077},
	doi = {10.1063/1.1514077},
	abstract = {A well documented methodology based on the 1,3 dipolar cycloaddition of azomethine ylides for solubilizing carbon nanotubes is reported. The products, organic functionalized carbon nanotubes, were characterized by analytical techniques as well as transmission electron microscopy.},
	urldate = {2015-01-18},
	booktitle = {{AIP} {Conference} {Proceedings}},
	publisher = {AIP Publishing},
	author = {Georgakilas, Vasilios and Tagmatarchis, Nikos and Voulgaris, Dimitrios and Prato, Maurizio and Kukovecz, Akos and Kuzmany, Hans and Hirsch, Andreas and Zerbetto, Francesco and Melle‐Franco, Manuel},
	month = oct,
	year = {2002},
	keywords = {Carbon nanotubes, Transmission electron microscopy},
	pages = {73--76},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\VZIF999R\\1.html:text/html},
}

@article{strutynski_new_2013,
	title = {New {Parameterization} {Scheme} of {DFT}-{D} for {Graphitic} {Materials}},
	volume = {117},
	copyright = {All rights reserved},
	issn = {1089-5639},
	url = {http://dx.doi.org/10.1021/jp312239n},
	doi = {10.1021/jp312239n},
	abstract = {A new parametrization scheme of DFT-D is proposed with the aim of devising a methodology for the study of graphitic material. The main feature of the new system is the geometry optimization within the fitting scheme. The DFT-D parameters are obtained for the benzene dimer, a good model molecule for graphitic systems. Very accurate CCSD(T) results are used as reference data for the benzene dimer, and the new method is shown to reproduce accurately its binding energies with small basis sets. After geometry optimization our new scheme performs better than the other methods. This approach generates proper geometries and accurate binding energies, even with small basis sets. We can expect this method to give similarly good results for larger graphitic systems.},
	number = {13},
	urldate = {2015-01-18},
	journal = {J. Phys. Chem. A},
	author = {Strutyński, Karol and Melle-Franco, Manuel and Gomes, José A. N. F.},
	year = {2013},
	pages = {2844--2853},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\VCPRG9ZI\\jp312239n.html:text/html},
}

@article{chamberlain_engineering_2012,
	title = {Engineering molecular chains in carbon nanotubes},
	volume = {4},
	copyright = {All rights reserved},
	issn = {2040-3372},
	url = {http://pubs.rsc.org/en/content/articlelanding/2012/nr/c2nr32571c},
	doi = {10.1039/C2NR32571C},
	abstract = {A range of mono- and bis-functionalised fullerenes have been synthesised and inserted into single-walled carbon nanotubes. The effect of the size and shape of the functional groups of the fullerenes on the resultant 1D arrays formed within the nanotubes was investigated by high resolution transmission electron microscopy and X-ray diffraction. The addition of non-planar, sterically bulky chains to the fullerene cage results in highly ordered 1D structures in which the fullerenes are evenly spaced along the internal nanotube cavity. Theoretical calculations reveal that the functional groups interact with neighbouring fullerene cages to space the fullerenes evenly within the confines of the nanotube. The addition of two functional groups to opposite sides of the fullerene cages results in a further increase in the separation of the fullerene cages within the nanotubes at the cost of lower nanotube filling rates.},
	language = {en},
	number = {23},
	urldate = {2015-01-18},
	journal = {Nanoscale},
	author = {Chamberlain, Thomas W. and Pfeiffer, Rudolf and Howells, Jonathan and Peterlik, Herwig and Kuzmany, Hans and Kräutler, Bernhard and Ros, Tatiana Da and Melle-Franco, Manuel and Zerbetto, Francesco and Milić, Dragana and Khlobystov, Andrei N.},
	month = nov,
	year = {2012},
	pages = {7540--7548},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\I9XRV8EW\\c2nr32571c.html:text/html},
}

@inproceedings{georgakilas_control_2002,
	title = {Control of {Supramolecular} {Shapes} at {Nanometer} {Level}},
	volume = {633},
	copyright = {All rights reserved},
	url = {http://scitation.aip.org/content/aip/proceeding/aipcp/10.1063/1.1514163},
	doi = {10.1063/1.1514163},
	abstract = {Structurally different fullerene derivatives organize into morphologically different nanoscale objects. Spheres, nanorods, and nanotubules form in water depending on the organically functionalized appendage of the fullerene spheroid. The work reported herein represents an efficient method to fabricate almost perfect and uniformly shaped nanocrystals. These objects order spontaneously by self‐assembly upon sonication. The new technique opens the way to the possibility of exploiting fullerene properties at the nanometer scale.},
	urldate = {2015-01-18},
	booktitle = {{AIP} {Conference} {Proceedings}},
	publisher = {AIP Publishing},
	author = {Georgakilas, Vasilios and Pellarini, Federica and Prato, Maurizio and Guldi, Dirk M. and Melle‐Franco, Manuel and Zerbetto, Francesco},
	month = oct,
	year = {2002},
	keywords = {FULLERENES, Nanostructures, Nanocrystals, Nanofabrication, Nanorods},
	pages = {464--469},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\2X3ZVDWG\\1.html:text/html},
}

@article{hofinger_computational_2011,
	title = {A computational analysis of the insertion of carbon nanotubes into cellular membranes},
	volume = {32},
	copyright = {All rights reserved},
	issn = {0142-9612},
	url = {http://www.sciencedirect.com/science/article/pii/S0142961211006764},
	doi = {10.1016/j.biomaterials.2011.06.011},
	abstract = {Carbon nanotubes have been proposed to serve as nano-vehicles to deliver genetic or therapeutic material into the interior of cells because of their capacity to cross the cell membrane. A detailed picture of the molecular mode of action of such a delivery is, however, difficult to obtain because of the concealing effects of the cell membrane. Here we report a systematic computational study of membrane insertion of individual carbon nanotubes and carbon nanotube bundles using two entirely different and unrelated techniques. First a static scan of the environmental free energy is carried out based on a membrane mimicry approach and different insertion geometries are assessed. Then the dynamics is investigated with a coarse-grained approach that was previously used in the study of the integration dynamics of nanoparticles into the bilayer. The results of both models point, for unfunctionalized carbon nanotubes, at a preference for the horizontal orientation inside the internal hydrophobic layer of the cell membrane. Finally, the energetics of the formation of bundles of carbon nanotubes is studied. The cellular membrane promotes aggregation of carbon nanotubes in its hydrophobic core and modifies the structural stability of the bundles.},
	number = {29},
	urldate = {2015-01-18},
	journal = {Biomaterials},
	author = {Höfinger, Siegfried and Melle-Franco, Manuel and Gallo, Tommaso and Cantelli, Andrea and Calvaresi, Matteo and Gomes, José A. N. F. and Zerbetto, Francesco},
	month = oct,
	year = {2011},
	keywords = {Carbon nanotubes, Dissipative particle dynamics, Membrane insertion, Membrane mimicry},
	pages = {7079--7085},
	file = {ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\TNRURGKA\\S0142961211006764.html:text/html},
}

@article{izadi-najafabadi_high-power_2011,
	title = {High-{Power} {Supercapacitor} {Electrodes} from {Single}-{Walled} {Carbon} {Nanohorn}/{Nanotube} {Composite}},
	volume = {5},
	url = {http://dx.doi.org/10.1021/nn1017457},
	doi = {10.1021/nn1017457},
	abstract = {A novel composite is presented as a supercapacitor electrode with a high maximum power rating (990 kW/kg; 396 kW/l) exceeding power performances of other electrodes. The high-power capability of the electrode stemmed from its unique meso-macro pore structure engineered through the utilization of single-walled carbon nanotubes (20 wt \%) as scaffolding for single-walled carbon nanohorns (80 wt \%). The novel composite electrode also exhibited durable operation (6.5\% decline in capacitance over 100 000 cycles) as a result of its monolithic chemical composition and mechanical stability. The novel composite electrode was benchmarked against another high-power electrode made from single-walled carbon nanotubes (Bucky paper electrode). While the composite electrode had a lower surface area compared to the Bucky paper electrode (280 vs 470 m2/g from nitrogen adsorption), it had a higher meso-macro pore volume (2.6 vs 1.6 mL/g from mercury porosimetry) which enabled the composite electrode to retain more electrolyte, ensuring facile ion transport, hence achieving a higher maximum power rating (970 vs 400 kW/kg).},
	number = {2},
	urldate = {2011-06-03},
	journal = {ACS Nano},
	author = {Izadi-Najafabadi, Ali and Yamada, Takeo and Futaba, Don. N. and Yudasaka, Masako and Takagi, Hideyuki and Hatori, Hiroaki and Iijima, Sumio and Hata, Kenji},
	month = feb,
	year = {2011},
	pages = {811--819},
	file = {ACS Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\PPWASPRQ\\Izadi-Najafabadi et al. - 2011 - High-Power Supercapacitor Electrodes from Single-W:;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\7XW6RQTH\\Izadi-Najafabadi et al. - 2011 - High-Power Supercapacitor Electrodes from Single-W:;High-Power Supercapacitor Electrodes from Single-Walled Carbon Nanohorn/Nanotube Composite - ACS Nano (ACS Publications):C\:\\Users\\manue\\Zotero\\storage\\72DMKJCU\\nn1017457.html:text/html},
}

@article{hashimoto_anomaly_2011,
	title = {Anomaly of {CH4} {Molecular} {Assembly} {Confined} in {Single}-{Wall} {Carbon} {Nanohorn} {Spaces}},
	volume = {133},
	url = {http://dx.doi.org/10.1021/ja1086886},
	doi = {10.1021/ja1086886},
	abstract = {Vibrational−rotational properties of CH4 adsorbed on the nanopores of single-wall carbon nanohorns (SWCNHs) at 105−140 K were investigated using IR spectroscopy. The difference vibrational−rotational bands of the ν3 and ν4 modes below 130 K show suppression of the P and R branches, while the Q branches remain. The widths of the Q branches are much narrower than in the bulk gas phase due to suppression of the Doppler effect. These results indicate that the rotation of CH4 confined in the nanospaces of SWCNHs is highly restricted, resulting in a rigid assembly structure, which is an anomaly in contrast to that in the bulk liquid phase.},
	number = {7},
	urldate = {2011-06-03},
	journal = {Journal of the American Chemical Society},
	author = {Hashimoto, Sachie and Fujimori, Toshihiko and Tanaka, Hideki and Urita, Koki and Ohba, Tomonori and Kanoh, Hirofumi and Itoh, Tsutomu and Asai, Michihiro and Sakamoto, Hirotoshi and Niimura, Subaru and Endo, Morinobu and Rodriguez-Reinoso, Francisco and Kaneko, Katsumi},
	month = feb,
	year = {2011},
	pages = {2022--2024},
	file = {ACS Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\44D7H7T4\\Hashimoto et al. - 2011 - Anomaly of CH4 Molecular Assembly Confined in Sing.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\6CXQTFF5\\ja1086886.html:text/html;Anomaly of CH4 Molecular Assembly Confined in Single-Wall Carbon Nanohorn Spaces - Journal of the American Chemical Society (ACS Publications):C\:\\Users\\manue\\Zotero\\storage\\PTKZ3R49\\ja1086886.html:text/html},
}

@article{krishnan_graphitic_1997,
	title = {Graphitic cones and the nucleation of curved carbon surfaces},
	volume = {388},
	issn = {0028-0836},
	number = {6641},
	journal = {Nature},
	author = {Krishnan, A. and Dujardin, E. and Treacy, M. M. J. and Hugdahl, J. and Lynum, S. and Ebbesen, T. W.},
	month = jul,
	year = {1997},
	pages = {451--454},
	file = {Nature Snapshot:C\:\\Users\\manue\\Zotero\\storage\\NSTE4JWD\\388451a0.html:text/html},
}

@article{ebbesen_cones_1998,
	title = {Cones and {Tubes}:  {Geometry} in the {Chemistry} of {Carbon}},
	volume = {31},
	shorttitle = {Cones and {Tubes}},
	url = {http://dx.doi.org/10.1021/ar960168i},
	doi = {10.1021/ar960168i},
	number = {9},
	urldate = {2011-05-05},
	journal = {Accounts of Chemical Research},
	author = {Ebbesen, Thomas W.},
	year = {1998},
	pages = {558--566},
	file = {ACS Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\6UZFJHNX\\Ebbesen - 1998 - Cones and Tubes  Geometry in the Chemistry of Car.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\IJZZF5JR\\ar960168i.html:text/html;Cones and Tubes\:  Geometry in the Chemistry of Carbon - Accounts of Chemical Research (ACS Publications):C\:\\Users\\manue\\Zotero\\storage\\DFRM5T98\\ar960168i.html:text/html},
}

@article{klein_eight_2006,
	title = {The {Eight} {Classes} of {Positive}-{Curvature} {Graphitic} {Nanocones}},
	volume = {46},
	url = {http://dx.doi.org/10.1021/ci0503356},
	doi = {10.1021/ci0503356},
	abstract = {The eight different classes of single-wall positive-curvature graphitic nanocones are emphasized, characterized, and illustrated. Local transformations among different possible apex-region structures within a common class are investigated, it being noted that there is no short sequence of such transformations which convert from any one of these eight classes to another. Attention is directed to class identification and to nanocone codes, especially for “buckycones” comprised solely from pentagonal and hexagonal rings.},
	number = {1},
	urldate = {2011-04-30},
	journal = {Journal of Chemical Information and Modeling},
	author = {Klein, Douglas J. and Balaban, Alexandru T.},
	month = jan,
	year = {2006},
	pages = {307--320},
	file = {ACS Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\MJDQ2883\\Klein and Balaban - 2006 - The Eight Classes of Positive-Curvature Graphitic .pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\KQ8BQPGT\\ci0503356.html:text/html;The Eight Classes of Positive-Curvature Graphitic Nanocones - Journal of Chemical Information and Modeling (ACS Publications):C\:\\Users\\manue\\Zotero\\storage\\GHAUJTAP\\ci0503356.html:text/html},
}

@article{meunier_structural_2001,
	title = {Structural and electronic properties of carbon nanotube tapers},
	volume = {64},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.64.195419},
	doi = {10.1103/PhysRevB.64.195419},
	abstract = {Carbon nanotube tapers are a set of nanostructures comprised of straight tubular sections with decreasing diameters, joined to each other via conical funnels and terminated with a hemispherical cap. The funnels are formed with the help of topological defects, which minimally include at least one pentagon-heptagon pair. The structural, electronic, and transport properties of tapers are analyzed using realistic tight-binding models. Specifically, it is shown that straight nanotube tapers are monochiral objects. Among a variety of possible taper structures, kinetics of the growth process suggests that the most prevalent tapers will have either zigzag or armchair structures. Their scanning tunneling microscopy (STM) images have been simulated for identification purposes. The STM images of tapers are dominated by a protruding pentagon inherent in the taper structure, which unfortunately does not allow for an easy identification of the chirality of the underlying nanotubes. Turning to transport properties, it is shown that zigzag-based tapers will likely be poor conductors, because of gaps induced by the semiconducting segments. Armchair-based tapers, on the other hand, are characterized by a finite conductance at low bias voltages and make attractive prototypes for nanoscale probes and devices.},
	number = {19},
	urldate = {2011-03-21},
	journal = {Phys. Rev. B},
	author = {Meunier, V. and Nardelli, M. Buongiorno and Roland, C. and Bernholc, J.},
	month = oct,
	year = {2001},
	pages = {195419},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\HE3P7Z7T\\e195419.html:text/html},
}

@article{munoz-navia_ground-state_2005,
	title = {Ground-state electronic structure of nanoscale carbon cones},
	volume = {72},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.72.235403},
	doi = {10.1103/PhysRevB.72.235403},
	abstract = {The electronic properties of open- and closed-apex carbon nanocones are investigated systematically using a suitable sp tight-binding Hamiltonian. Our local approach is able to describe locally the electronic properties as a function of size and symmetry. We found that the symmetry of the edge sites at the open apex (zig-zag or armchair) plays a crucial role in the determination of the electronic structure. The effect of the curvature when studying closed tips containing pentagons, heptagons, and hexagons was also investigated. Finite-size effects are also discussed and the results are compared to previous studies.},
	number = {23},
	urldate = {2011-03-21},
	journal = {Phys. Rev. B},
	author = {Muñoz-Navia, M. and Dorantes-Dávila, J. and Terrones, M. and Terrones, H.},
	month = dec,
	year = {2005},
	pages = {235403},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\EBQK49T8\\e235403.html:text/html},
}

@article{han_energetics_1998,
	title = {Energetics and geometries of carbon nanoconic tips},
	volume = {108},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v108/i7/p2817/s1&Agg=doi},
	doi = {10.1063/1.475672},
	number = {7},
	urldate = {2011-03-21},
	journal = {J. Chem. Phys.},
	author = {Han, Jie and Jaffe, Richard},
	year = {1998},
	pages = {2817},
}

@article{lammert_topological_2000,
	title = {Topological {Phases} in {Graphitic} {Cones}},
	volume = {85},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.85.5190},
	doi = {10.1103/PhysRevLett.85.5190},
	abstract = {The electronic structure of graphitic cones exhibits distinctive topological features associated with the apical disclinations. Ahranov-Bohm magnetoconductance oscillations (period Φ0) are completely absent in rings fabricated from cones with a single pentagonal disclination. Close to the apex, the local density of states changes qualitatively, either developing a cusp which drops to zero at the Fermi energy, or forming a region of nonzero density across EF, a local metallization of graphite.},
	number = {24},
	urldate = {2011-03-21},
	journal = {Phys. Rev. Lett.},
	author = {Lammert, Paul E. and Crespi, Vincent H.},
	month = dec,
	year = {2000},
	pages = {5190},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\BR8TZJ2S\\p5190_1.html:text/html},
}

@article{tamura_electronic_1997,
	title = {Electronic properties of polygonal defects in graphitic carbon sheets},
	volume = {56},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.56.1404},
	doi = {10.1103/PhysRevB.56.1404},
	abstract = {Remarkable features of local density of states (LDOS) at a single n-membered ring defect (n=4,5,7,8) in monolayered graphite are described. Based on the n-fold rotational symmetry at the center of the n-membered ring, the wave functions and the spectra of these systems are classified into n kinds of components according to the character of the rotational symmetry group. Based on the analysis using this symmetry, the LDOS can be considered as broadened energy levels of the corresponding isolated n-membered ring molecule. The n-membered ring defect with the large-n limit can be considered a screw dislocation in the graphite. The value of its LDOS approaches zero as the inverse of the logarithm of the energy at the band edges and at the band center.},
	number = {3},
	urldate = {2011-03-21},
	journal = {Phys. Rev. B},
	author = {Tamura, Ryo and Akagi, Kazuto and Tsukada, Masaru and Itoh, Satoshi and Ihara, Sigeo},
	month = jul,
	year = {1997},
	pages = {1404},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\DK3BXPXX\\p1404_1.html:text/html},
}

@article{balaban_graphitic_1994,
	title = {Graphitic cones},
	volume = {32},
	issn = {0008-6223},
	url = {http://www.sciencedirect.com/science/article/B6TWD-48CXN3G-16K/2/e29a06a7bef6c64ec9c55cdb47e6b653},
	doi = {10.1016/0008-6223(94)90203-8},
	number = {2},
	urldate = {2011-03-21},
	journal = {Carbon},
	author = {Balaban, A.T. and Klein, D.J. and Liu, X.},
	year = {1994},
	keywords = {buckyballs, cones},
	pages = {357--359},
	file = {ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\E32A7XG9\\science.html:text/html},
}

@article{tamura_electronic_1995,
	title = {Electronic states of the cap structure in the carbon nanotube},
	volume = {52},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.52.6015},
	doi = {10.1103/PhysRevB.52.6015},
	abstract = {The cap of a carbon nanotube is characterized by six five-membered rings called disclinations. Its electronic structure is studied by the simple tight-binding models for a monolayer nanotube. The method of the development map is used to systematically define the atomistic structures of the cap. The topological feature of the bond network is determined by the configuration of the six five-membered rings. The effects of such topological features on electronic structure are elucidated by the model in which the hopping integrals and the site energies are taken to be common at every atom. Though there are neither disorder of the potential nor that of the coordination number, some localized states emerge around the cap. The wave function and the energy eigenvalue can be obtained analytically for simpler cases. These results show explicitly that the localized states are formed by an analytic continuation of the wave number from the real number space to the complex number space. Some of them are near the Fermi level and coexist with the extended states in the same energy. The effects of magnetic field parallel to the tube axis are also discussed.},
	number = {8},
	urldate = {2011-03-21},
	journal = {Phys. Rev. B},
	author = {Tamura, Ryo and Tsukada, Masaru},
	year = {1995},
	pages = {6015},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\ISECRGMT\\p6015_1.html:text/html},
}

@article{cortijo_minimal_2009,
	title = {Minimal conductivity of rippled graphene with topological disorder},
	volume = {79},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.79.184205},
	doi = {10.1103/PhysRevB.79.184205},
	abstract = {We study the transport properties of a neutral graphene sheet with curved regions induced or stabilized by topological defects. The proposed model gives rise to Dirac fermions in a random magnetic field and in a random scalar potential acting like a space-dependent Fermi velocity induced by the curvature. The last term leads to a singular long-range correlated disorder with special characteristics. The Drude minimal conductivity at zero energy is found to be inversely proportional to the density of topological disorder, a signature of diffusive behavior.},
	number = {18},
	urldate = {2011-03-21},
	journal = {Phys. Rev. B},
	author = {Cortijo, Alberto and Vozmediano, María A. H.},
	month = may,
	year = {2009},
	pages = {184205},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\EHUZWQNQ\\e184205.html:text/html},
}

@article{lammert_graphene_2004,
	title = {Graphene cones: {Classification} by fictitious flux and electronic properties},
	volume = {69},
	shorttitle = {Graphene cones},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.69.035406},
	doi = {10.1103/PhysRevB.69.035406},
	abstract = {Multiple five- and seven-membered rings in graphene surfaces have long-range effects which are very sensitive to their relative placement. The sensitivity is described by an “n-m” combination rule derived here. This rule classifies graphene cones by the localized fictitious gauge flux through their apices, leading to two classes of graphene cones with two apical pentagons. The local density of states vanishes at the Fermi energy in one class, but in the other, it is nonzero and decreases inversely with distance from the apex. Fictitious apical flux also affects the response of electrons to a magnetic field, leading to position dependent local degeneracy of Landau levels as well as anomalous Landau levels which are semiclassically linked to cyclotron orbits which encircle the apex multiple times before closing. We derive these results in a continuum theory, but confront them with numerical tight-binding computations, finding good agreement. We also discuss an intrinsic Aharonov-Bohm effect which persists in the ray-optics limit, and possibilities for producing different inhomogeneous effective fields by exploiting the conical shape.},
	number = {3},
	urldate = {2011-03-21},
	journal = {Phys. Rev. B},
	author = {Lammert, Paul E. and Crespi, Vincent H.},
	month = jan,
	year = {2004},
	pages = {035406},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\TN5VNWFH\\e035406.html:text/html},
}

@article{kolesnikov_electronic_2004,
	title = {Electronic structure of carbon nanohorns near the {Fermi} level},
	volume = {79},
	issn = {0021-3640},
	url = {http://www.springerlink.com/content/20mh4651690qk06k/},
	doi = {10.1134/1.1787100},
	number = {11},
	urldate = {2011-03-21},
	journal = {Jetp Lett.},
	author = {Kolesnikov, D. V. and Osipov, V. A.},
	month = jun,
	year = {2004},
	pages = {532--536},
	file = {SpringerLink - JETP Letters, Volume 79, Number 11:C\:\\Users\\manue\\Zotero\\storage\\4KTQJI4J\\20mh4651690qk06k.html:text/html},
}

@article{melle-franco_permanent_2002,
	title = {Permanent {Chiral} {Twisting} of {Nonchiral} {Carbon} {Nanotubes}},
	volume = {106},
	copyright = {All rights reserved},
	url = {http://dx.doi.org/10.1021/jp025657g},
	doi = {10.1021/jp025657g},
	abstract = {Simulations of the solid-state structures of single-wall carbon nanotubes show that once a chiral twisting of a tube is included the interactions with the nearest tubes lock it in place. Comparison with experiments and implications for the catalytic activity of these new materials are discussed.},
	number = {19},
	urldate = {2010-10-18},
	journal = {The Journal of Physical Chemistry A},
	author = {Melle-Franco, Manuel and Prato, Maurizio and Zerbetto, Francesco},
	month = may,
	year = {2002},
	pages = {4795--4797},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\7C9Q63NX\\jp025657g.html:text/html},
}

@article{pfeiffer_electronic_2004,
	title = {Electronic and mechanical coupling between guest and host in carbon peapods},
	volume = {69},
	copyright = {All rights reserved},
	issn = {1098-0121},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.69.035404},
	doi = {10.1103/PhysRevB.69.035404},
	number = {3},
	urldate = {2010-09-08},
	journal = {Phys. Rev. B},
	author = {Pfeiffer, R. and Kuzmany, H. and Pichler, T. and Kataura, H. and Achiba, Y. and Melle-Franco, M. and Zerbetto, F.},
	month = jan,
	year = {2004},
}

@article{melle-franco_cyclic_2004,
	title = {Cyclic {Voltammetry} and {Bulk} {Electronic} {Properties} of {Soluble} {Carbon} {Nanotubes}},
	volume = {126},
	copyright = {All rights reserved},
	issn = {0002-7863},
	url = {http://pubs.acs.org/doi/abs/10.1021/ja039918r},
	doi = {10.1021/ja039918r},
	number = {6},
	urldate = {2010-09-08},
	journal = {J. Am. Chem. Soc.},
	author = {Melle-Franco, Manuel and Marcaccio, Massimo and Paolucci, Demis and Paolucci, Francesco and Georgakilas, Vasilios and Guldi, Dirk M. and Prato, Maurizio and Zerbetto, Francesco},
	month = feb,
	year = {2004},
	pages = {1646--1647},
}

@article{teobaldi_understanding_2005,
	title = {Understanding the {Cosolvation} {Effect} of {Dendrimers}},
	volume = {1},
	copyright = {All rights reserved},
	issn = {1549-9618},
	url = {http://pubs.acs.org/doi/abs/10.1021/ct0499332},
	doi = {10.1021/ct0499332},
	number = {2},
	urldate = {2010-09-08},
	journal = {J. Chem. Theory Comput.},
	author = {Teobaldi, Gilberto and Melle-Franco, Manuel and Zerbetto, Francesco},
	month = mar,
	year = {2005},
	pages = {194--200},
}

@article{ruffieux_charge-density_2005,
	title = {Charge-density oscillation on graphite induced by the interference of electron waves},
	volume = {71},
	copyright = {All rights reserved},
	issn = {1098-0121},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.71.153403},
	doi = {10.1103/PhysRevB.71.153403},
	number = {15},
	urldate = {2010-09-08},
	journal = {Phys. Rev. B},
	author = {Ruffieux, P. and Melle-Franco, M. and Gröning, O. and Bielmann, M. and Zerbetto, F. and Gröning, P.},
	month = apr,
	year = {2005},
}

@article{melle-franco_ejection_2006,
	title = {Ejection {Dynamics} of a {Simple} {Liquid} from {Individual} {Carbon} {Nanotube} {Nozzles}},
	volume = {6},
	copyright = {All rights reserved},
	issn = {1530-6984},
	url = {http://pubs.acs.org/doi/abs/10.1021/nl060154y},
	doi = {10.1021/nl060154y},
	number = {5},
	urldate = {2010-09-08},
	journal = {Nano Lett.},
	author = {Melle-Franco, Manuel and Zerbetto, Francesco},
	month = may,
	year = {2006},
	pages = {969--972},
}

@article{ehli_interactions_2006,
	title = {Interactions in {Single} {Wall} {Carbon} {Nanotubes}/{Pyrene}/{Porphyrin} {Nanohybrids}},
	volume = {128},
	copyright = {All rights reserved},
	issn = {0002-7863},
	url = {http://pubs.acs.org/doi/abs/10.1021/ja0624974},
	doi = {10.1021/ja0624974},
	number = {34},
	urldate = {2010-09-08},
	journal = {J. Am. Chem. Soc.},
	author = {Ehli, Christian and Rahman, G. M. Aminur and Jux, Norbert and Balbinot, Domenico and Guldi, Dirk M. and Paolucci, Francesco and Marcaccio, Massimo and Paolucci, Demis and Melle-Franco, Manuel and Zerbetto, Francesco and Campidelli, Stéphane and Prato, Maurizio},
	month = aug,
	year = {2006},
	pages = {11222--11231},
}

@article{bellarosa_interactions_2006,
	title = {Interactions in {Concentric} {Carbon} {Nanotubes}:  {The} {Radius} vs the {Chirality} {Angle} {Contributions}},
	volume = {6},
	copyright = {All rights reserved},
	issn = {1530-6984},
	shorttitle = {Interactions in {Concentric} {Carbon} {Nanotubes}},
	url = {http://pubs.acs.org/doi/abs/10.1021/nl061066g},
	doi = {10.1021/nl061066g},
	number = {9},
	urldate = {2010-09-08},
	journal = {Nano Lett.},
	author = {Bellarosa, Luca and Bakalis, Evangelos and Melle-Franco, Manuel and Zerbetto, Francesco},
	month = sep,
	year = {2006},
	pages = {1950--1954},
}

@article{chamberlain_polyarene-functionalized_2008,
	title = {Polyarene-{Functionalized} {Fullerenes} in {Carbon} {Nanotubes}: {Towards} {Controlled} {Geometry} of {Molecular} {Chains}},
	volume = {4},
	copyright = {All rights reserved},
	issn = {16136810},
	shorttitle = {Polyarene-{Functionalized} {Fullerenes} in {Carbon} {Nanotubes}},
	url = {http://doi.wiley.com/10.1002/smll.200800552},
	doi = {10.1002/smll.200800552},
	number = {12},
	urldate = {2010-09-08},
	journal = {Small},
	author = {Chamberlain, Thomas W. and Pfeiffer, Rudolf and Peterlik, Herwig and Kuzmany, Hans and Zerbetto, Francesco and Melle-Franco, Manuel and Staddon, Luke and Champness, Neil R. and Briggs, G. Andrew D. and Khlobystov, Andrei N.},
	month = dec,
	year = {2008},
	pages = {2262--2270},
}

@article{paolucci_singling_2008,
	title = {Singling out the {Electrochemistry} of {Individual} {Single}-{Walled} {Carbon} {Nanotubes} in {Solution}},
	volume = {130},
	copyright = {All rights reserved},
	issn = {0002-7863},
	url = {http://pubs.acs.org/doi/abs/10.1021/ja710625p},
	doi = {10.1021/ja710625p},
	number = {23},
	urldate = {2010-09-08},
	journal = {J. Am. Chem. Soc.},
	author = {Paolucci, Demis and Franco, Manuel Melle and Iurlo, Matteo and Marcaccio, Massimo and Prato, Maurizio and Zerbetto, Francesco and Pénicaud, Alain and Paolucci, Francesco},
	month = jun,
	year = {2008},
	pages = {7393--7399},
}

@article{iijima_nano-aggregates_1999,
	title = {Nano-aggregates of single-walled graphitic carbon nano-horns},
	volume = {309},
	issn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/B6TFN-3X5GNTB-5/2/903d5aeee41c875fce0668544788251d},
	doi = {10.1016/S0009-2614(99)00642-9},
	abstract = {We have found a new type of carbon particle produced by the CO2 laser ablation of carbon at room temperature without a metal catalyst. The product has a powder form of graphitic particles with a uniform size of about 80 nm. An individual particle is composed of an aggregate of many horn-shaped sheaths of single-walled graphene sheets, which we named carbon nano-horns. The nano-horns can be produced at about 10 g/h.},
	number = {3-4},
	urldate = {2011-02-21},
	journal = {Chemical Physics Letters},
	author = {Iijima, S. and Yudasaka, M. and Yamada, R. and Bandow, S. and Suenaga, K. and Kokai, F. and Takahashi, K.},
	month = aug,
	year = {1999},
	pages = {165--170},
	file = {ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\62CUG97G\\science.html:text/html},
}

@article{ajima_enhancement_2008,
	title = {Enhancement of {In} {Vivo} {Anticancer} {Effects} of {Cisplatin} by {Incorporation} {Inside} {Single}-{Wall} {Carbon} {Nanohorns}},
	volume = {2},
	url = {http://dx.doi.org/10.1021/nn800395t},
	doi = {10.1021/nn800395t},
	abstract = {Cisplatin (CDDP) was incorporated inside single-wall carbon nanohorns with holes opened (SWNHox) by a nanoprecipitation method that involved dispersion of CDDP and SWNHox in a solvent followed by the solvent evaporation. The incorporated CDDP quantity increased from the previously reported value of 15 to 46\%, and the total released quantity of CDDP also increased from 60 to 100\% by changing the solvent from dimethylformamide to water. Concurrently, in vitro anticancer efficiency of CDDP@SWNHox increased to 4−6 times greater than that of the intact CDDP. In vivo, CDDP@SWNHox intratumorally injected to transplanted tumors of mice suppressed the tumor growth more than the intact CDDP. We observed that CDDP@SWNHox adhered to the cell surfaces in vitro and stayed within the tumor tissues in vivo. Therefore, we think that the CDDP released from SWNHox realized high concentrations locally at the cells in vitro and in the tissues in vivo and could efficiently attack the tumor cells. We also found that SWNHox itself had an in vivo anticancer effect, which might increase the anticancer activities of CDDP@SWNHox.},
	number = {10},
	urldate = {2011-02-21},
	journal = {ACS Nano},
	author = {Ajima, Kumiko and Murakami, Tatsuya and Mizoguchi, Yoshikazu and Tsuchida, Kunihiro and Ichihashi, Toshinari and Iijima, Sumio and Yudasaka, Masako},
	month = oct,
	year = {2008},
	pages = {2057--2064},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\I9G7924G\\Ajima et al. - 2008 - Enhancement of In Vivo Anticancer Effects of Cispl:},
}

@article{ajayan_nanotubes_2002,
	title = {Nanotubes in a {Flash}--{Ignition} and {Reconstruction}},
	volume = {296},
	url = {http://www.sciencemag.org/content/296/5568/705.short},
	doi = {10.1126/science.296.5568.705},
	number = {5568},
	urldate = {2011-02-21},
	journal = {Science},
	author = {Ajayan, P. M. and Terrones, M. and de la Guardia, A. and Huc, V. and Grobert, N. and Wei, B. Q. and Lezec, H. and Ramanath, G. and Ebbesen, T. W.},
	month = apr,
	year = {2002},
	pages = {705},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\TA7SWPD3\\705.html:text/html},
}

@article{bandow_interlayer_2000,
	title = {Interlayer spacing anomaly of single-wall carbon nanohorn aggregate},
	volume = {321},
	issn = {0009-2614},
	url = {http://www.sciencedirect.com/science/article/B6TFN-4067B53-11/2/7dbe42f0015706b78b9a319adeab2bbd},
	doi = {10.1016/S0009-2614(00)00353-5},
	abstract = {Newly found single-wall carbon nanohorns (SWNH) are synthesized by a CO2 laser vaporization of a pure carbon target in an Ar gas. Purification method using centrifugal separation and structural features of aggregated form of SWNHs (SWNH aggregate) are studied in this Letter. Although the X-ray diffraction profile taken for highly purified SWNH aggregates does not show any sharp 002 diffraction corresponding to that of the ordinary graphite, a huge broad diffraction comes to be observed. This huge broad diffraction is well explained by the double layer diffraction model associated with two graphene sheets apart from 0.40 nm.},
	number = {5-6},
	urldate = {2011-02-16},
	journal = {Chemical Physics Letters},
	author = {Bandow, S. and Kokai, F. and Takahashi, K. and Yudasaka, M. and Qin, L. C. and Iijima, S.},
	month = may,
	year = {2000},
	pages = {514--519},
	file = {ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\G34XE4V4\\science.html:text/html},
}

@article{melle-franco_co_2000,
	title = {{CO} adsorption on {SnO2}(110): cluster and periodic ab initio calculations},
	volume = {461},
	copyright = {All rights reserved},
	issn = {0039-6028},
	shorttitle = {{CO} adsorption on {SnO2}(110)},
	url = {http://www.sciencedirect.com/science/article/pii/S0039602800005288},
	doi = {10.1016/S0039-6028(00)00528-8},
	abstract = {The adsorption properties of CO molecules on the SnO2(110) surface have been investigated by means of quantum-mechanical calculations. The oxide surface has been represented by clusters of ions embedded in point charges or by periodic slabs of various thickness. The methods used to compute adsorption energies, geometries and vibrational modes are Hartree–Fock and density functional theory. Coverage and surface relaxation effects have been explicitly considered. The bonding and vibrations of adsorbed CO have been analyzed by decomposing the interaction energy into the sum of various contributions. This analysis shows that the interaction of CO with the five-coordinated Sn ions of the surface has a large electrostatic character reinforced by a substantial donation of charge from CO to the cation. The CO adsorption is rather weak; the adsorption energy is ∼0.25\&\#xa0;eV, but is accompanied by a large shift of the vibrational frequency towards higher values (Δω≈+80\&\#xa0;cm−1).},
	number = {1-3},
	urldate = {2011-10-20},
	journal = {Surface Science},
	author = {Melle-Franco, Manuel and Pacchioni, Gianfranco},
	month = aug,
	year = {2000},
	keywords = {Ab initio quantum chemical methods and calculations, Adsorption kinetics, Carbon monoxide, Tin oxides},
	pages = {54--66},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\TRTSU237\\Melle-Franco and Pacchioni - 2000 - CO adsorption on SnO2(110) cluster and periodic a.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\DECEG3KP\\S0039602800005288.html:text/html},
}

@incollection{almeida_two_2014-1,
	title = {Two {High}-{Performance} {Alternatives} to {ZLIB} {Scientific}-{Data} {Compression}},
	booktitle = {Computational {Science} and {Its} {Applications}–{ICCSA} 2014},
	publisher = {Springer International Publishing},
	author = {Almeida, Samuel and Oliveira, Vitor and Pina, António and Melle-Franco, Manuel},
	year = {2014},
	pages = {623--638},
}

@article{more_twisted_2014-1,
	title = {Twisted pyrene-fused azaacenes},
	volume = {50},
	number = {16},
	journal = {Chemical Communications},
	author = {More, Sandeep and Choudhary, Sunil and Higelin, Alexander and Krossing, Ingo and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2014},
	pages = {1976--1979},
}

@article{choudhary_hexaazatrinaphthylenes_2014-1,
	title = {Hexaazatrinaphthylenes with {Different} {Twists}},
	volume = {20},
	number = {6},
	journal = {Chemistry-A European Journal},
	author = {Choudhary, Sunil and Gozalvez, Cristian and Higelin, Alexander and Krossing, Ingo and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2014},
	pages = {1525--1528},
}

@article{garrido_microencapsulation_2014-1,
	title = {Microencapsulation of herbicide {MCPA} with native β-cyclodextrin and its methyl and hydroxypropyl derivatives: {An} experimental and theoretical investigation},
	volume = {1061},
	journal = {Journal of Molecular Structure},
	author = {Garrido, Jorge and Cagide, Fernando and Melle-Franco, Manuel and Borges, Fernanda and Garrido, E Manuela},
	year = {2014},
	pages = {76--81},
}

@article{paiva_graphene_2014,
	title = {Graphene nanoribbons and nanoflakes from functionalized carbon precursors},
	author = {Paiva, Maria C and Cunha, Eunice Paula Freitas and Rocha, Helena and Proença, M and Alves, Natália Maria Araújo and Mano, João F and Melle-Franco, Manuel and Deepak, Francis Leonard and González-Debs, Mariam and Lopes, Paulo E},
	year = {2014},
}

@article{araujo_efficient_2013-1,
	title = {Efficient dispersion of multi-walled carbon nanotubes in aqueous solution by non-covalent interaction with perylene bisimides},
	volume = {3},
	number = {46},
	journal = {RSC Advances},
	author = {Araújo, R.F. and Silva, C.J.R. and Paiva, M.C. and Melle-Franco, Manuel and M.F., Proença.},
	year = {2013},
	pages = {24535--24542},
}

@article{georgakilas_supramolecular_2002,
	title = {Supramolecular self-assembled fullerene nanostructures},
	volume = {99},
	copyright = {All rights reserved},
	issn = {0027-8424, 1091-6490},
	url = {http://www.pnas.org/content/99/8/5075},
	doi = {10.1073/pnas.072006599},
	abstract = {Four ionic fullerene derivatives, which are relatively soluble in polar solvents, are shown to organize into morphologically different nanoscale structures. Spheres, nanorods, and nanotubules form in water depending on the side chain appendage of the fullerene spheroid. Images at different nanoscale structures were obtained via transmission electron microscopy. Also, computer simulations were used for investigating the relative spatial arrangements. The efficient method to fabricate almost perfect and uniformly shaped nanotubular crystals, which order spontaneously by self-assembly, opens the way to the possibility of exploiting the fullerene properties at the nanometer scale.},
	language = {en},
	number = {8},
	urldate = {2014-09-27},
	journal = {PNAS},
	author = {Georgakilas, Vasilios and Pellarini, Federica and Prato, Maurizio and Guldi, Dirk M. and Melle-Franco, Manuel and Zerbetto, Francesco},
	month = apr,
	year = {2002},
	pmid = {11959958},
	pages = {5075--5080},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\3KFB4CH4\\Georgakilas et al. - 2002 - Supramolecular self-assembled fullerene nanostruct.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\AI633SZ6\\5075.html:text/html},
}

@article{pfeiffer_ft-raman_2009,
	title = {{FT}-{Raman} characterization of the antipodal bis-adduct of {C60} and anthracene},
	volume = {246},
	copyright = {Copyright © 2009 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3951},
	url = {http://onlinelibrary.wiley.com/doi/10.1002/pssb.200982302/abstract},
	doi = {10.1002/pssb.200982302},
	abstract = {We studied the mono- and the antipodal bis-adduct of C60 and anthracene with FT-Raman spectroscopy. Due to the reduced symmetry, the adducts have a much larger number of Raman-active modes than C60 with its icosahedral symmetry. Especially interesting is the fact that in the region of the C60 pentagonal pinch mode (PPM) the adducts show two strong peaks, of which the higher one is almost at the same frequency as the C60 mode and the lower one is downshifted by 5.4 and 10.5 cm−1 for the mono- and bis-adduct, respectively. The higher frequency peak could be explained by a degradation of the adducts into C60. However, calculated Raman spectra of the pure adducts also show two strong peaks in the PPM region, of which the higher frequency one is not PPM related. Finally, the C–H vibrations are the only clear evidence for anthracene in the adduct spectra.},
	language = {en},
	number = {11-12},
	urldate = {2014-09-09},
	journal = {phys. stat. sol. (b)},
	author = {Pfeiffer, Rudolf and Kramberger, Christian and Peterlik, Herwig and Kuzmany, Hans and Kräutler, Bernhard and Melle-Franco, Manuel and Zerbetto, Francesco},
	month = dec,
	year = {2009},
	keywords = {63.22.Gh, 78.30.Jw, 78.30.Na, 78.67.Ch},
	pages = {2794--2797},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\2IFS9FT3\\abstract.html:text/html},
}

@article{wagner_stable_2013,
	title = {Stable hydrogenated graphene edge types: {Normal} and reconstructed {Klein} edges},
	volume = {88},
	copyright = {All rights reserved},
	shorttitle = {Stable hydrogenated graphene edge types},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.88.094106},
	doi = {10.1103/PhysRevB.88.094106},
	abstract = {Hydrogenated graphene edges are assumed to be either armchair, zigzag, or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated edge structure along the ⟨21¯1¯0⟩ direction. Instead hydrogenated Klein and reconstructed Klein based edges are found to be energetically more favorable, with stabilities approaching that of armchair edges. These new structures “unify” graphene edge topology, the most stable flat hydrogenated graphene edges always consisting of pairwise bonded C2H4 edge groups, irrespective of the edge orientation. When edge rippling is included, CH3 edge groups are most stable. These new fundamental hydrogen-terminated edges have important implications for graphene edge imaging and spectroscopy, as well as mechanisms for graphene growth, nanotube cutting, and nanoribbon formation and behavior.},
	number = {9},
	urldate = {2014-09-09},
	journal = {Phys. Rev. B},
	author = {Wagner, Philipp and Ivanovskaya, Viktoria V. and Melle-Franco, Manuel and Humbert, Bernard and Adjizian, Jean-Joseph and Briddon, Patrick R. and Ewels, Christopher P.},
	month = sep,
	year = {2013},
	pages = {094106},
}

@article{klein_topo-combinatoric_2002,
	title = {Topo-combinatoric categorization of quasi-local graphitic defects},
	volume = {4},
	issn = {14639076},
	url = {http://pubs.rsc.org/en/Content/ArticleLanding/2002/CP/b110618j},
	doi = {10.1039/b110618j},
	number = {11},
	urldate = {2011-03-21},
	journal = {Phys. Chem. Chem. Phys.},
	author = {Klein, D. J.},
	month = may,
	year = {2002},
	pages = {2099--2110},
	file = {Topo-combinatoric categorization of quasi-local graphitic defects - Physical Chemistry Chemical Physics (RSC Publishing):C\:\\Users\\manue\\Zotero\\storage\\Q4XMDEN4\\b110618j.html:text/html;Topo-combinatoric categorization of quasi-local graphitic defects - Physical Chemistry Chemical Physics (RSC Publishing):C\:\\Users\\manue\\Zotero\\storage\\WQSJ5Z8P\\b110618j.html:text/html},
}

@article{heiberg-andersen_stability_2005,
	title = {Stability of {Conjugated} {Carbon} {Nanocones}},
	volume = {38},
	issn = {0259-9791},
	url = {http://www.springerlink.com/content/p341v4v3206l5617/},
	doi = {10.1007/s10910-005-6913-3},
	number = {4},
	urldate = {2011-02-21},
	journal = {J Math Chem},
	author = {Heiberg-Andersen, H. and Skjeltorp, A. T.},
	month = nov,
	year = {2005},
	pages = {589--604},
	annote = {talks about cestain stability of certain nanocones patterns in huckel
 },
	file = {SpringerLink - Journal of Mathematical Chemistry, Volume 38, Number 4:C\:\\Users\\manue\\Zotero\\storage\\GHCCFC7V\\p341v4v3206l5617.html:text/html;SpringerLink - Journal of Mathematical Chemistry, Volume 38, Number 4:C\:\\Users\\manue\\Zotero\\storage\\TX5MTJKB\\p341v4v3206l5617.html:text/html},
}

@article{melle-franco_mechanical_2003,
	title = {Mechanical {Interactions} in {All}-{Carbon} {Peapods}},
	volume = {107},
	copyright = {All rights reserved},
	issn = {1520-6106},
	url = {http://pubs.acs.org/doi/abs/10.1021/jp027658e},
	doi = {10.1021/jp027658e},
	number = {29},
	urldate = {2010-09-08},
	journal = {J. Phys. Chem. B},
	author = {Melle-Franco, Manuel and Kuzmany, Hans and Zerbetto, Francesco},
	month = jul,
	year = {2003},
	pages = {6986--6990},
	file = {ACS Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\6ABD2FF9\\Melle-Franco et al. - 2003 - Mechanical Interactions in All-Carbon Peapods.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\8Z8IV5CX\\Melle-Franco et al. - 2003 - Mechanical Interactions in All-Carbon Peapods.html:text/html;Mechanical Interactions in All-Carbon Peapods - The Journal of Physical Chemistry B (ACS Publications):C\:\\Users\\manue\\Zotero\\storage\\S9TR6JC3\\jp027658e.html:text/html},
}

@article{charlier_electronic_2001,
	title = {Electronic {Structure} of {Carbon} {Nanocones}},
	volume = {86},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.86.5970},
	doi = {10.1103/PhysRevLett.86.5970},
	abstract = {Topology related changes in the local density of states near the apex of carbon nanocones are investigated using both tight-binding and ab initio calculations. Sharp resonant states are found to dominate the electronic structure in the region close to the Fermi energy. The strength and the position of these states with respect to the Fermi level depend sensitively on the number and the relative positions of the pentagons constituting the conical tip. Carbon nanocones are thus proposed as good candidates for nanoprobes in scanning probe microscopy.},
	number = {26},
	urldate = {2011-02-16},
	journal = {Phys. Rev. Lett.},
	author = {Charlier, Jean-Christophe and Rignanese, Gian-Marco},
	month = jun,
	year = {2001},
	pages = {5970},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\J5FP32ZK\\p5970_1.html:text/html;APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\I4ESAKEG\\p5970_1.html:text/html},
}

@article{carroll_electronic_1997,
	title = {Electronic {Structure} and {Localized} {States} at {Carbon} {Nanotube} {Tips}},
	volume = {78},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.78.2811},
	doi = {10.1103/PhysRevLett.78.2811},
	abstract = {Topology related changes in the local density of states near the ends of closed carbon nanotubes are investigated using spatially resolved scanning tunneling spectroscopy and tight binding calculations. Sharp resonant valence band states are observed in the experiment at the tube ends, dominating the valence band edge and filling the band gap. Calculations show that the strength and position of these states with respect to the Fermi level depend sensitively on the relative positions of pentagons and their degree of confinement at the tube ends.},
	number = {14},
	urldate = {2011-02-16},
	journal = {Phys. Rev. Lett.},
	author = {Carroll, D. L. and Redlich, P. and Ajayan, P. M. and Charlier, J. C. and Blase, X. and De Vita, A. and Car, R.},
	month = apr,
	year = {1997},
	pages = {2811},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\8X2T2RWT\\p2811_1.html:text/html;APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\UPCP6FM9\\p2811_1.html:text/html},
}

@article{berber_electronic_2000,
	title = {Electronic and structural properties of carbon nanohorns},
	volume = {62},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.62.R2291},
	doi = {10.1103/PhysRevB.62.R2291},
	abstract = {We use a parametrized linear combination of atomic orbitals calculations to determine the stability, optimum geometry, and electronic properties of nanometer-sized capped graphitic cones, called “nanohorns.” Different nanohorn morphologies are considered, which differ in the relative location of the five terminating pentagons. Simulated scanning tunneling microscopy images of the various structures at different bias voltages reflect a net electron transfer towards the pentagon vertex sites. We find that the density of states at the tip, observable by scanning tunneling spectroscopy, can be used to discriminate between different tip structures.},
	number = {4},
	urldate = {2011-02-16},
	journal = {Phys. Rev. B},
	author = {Berber, Savas and Kwon, Young-Kyun and Tománek, David},
	month = jul,
	year = {2000},
	pages = {R2291},
	file = {APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\PPCKRHUB\\pR2291_1.html:text/html;APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\A5I35FKT\\pR2291_1.html:text/html;APS Snapshot:C\:\\Users\\manue\\Zotero\\storage\\H7HVJRF7\\pR2291_1.html:text/html},
}

@article{balaban_claromatic_2009,
	title = {Claromatic {Carbon} {Nanostructures}},
	volume = {113},
	url = {http://dx.doi.org/10.1021/jp9082618},
	doi = {10.1021/jp9082618},
	abstract = {Eric Clar’s qualitative ideas for benzenoids are described in application to various novel nanostructures: graphene, edges in graphene, carbon nanotubes, carbon nanocones, and carbon nanotori. The specially singled out most highly aromatic species with Clar structures consisting entirely of aromatic sextets are proposed to be termed “claromatic”. Several such claromatic nanostructures are identified as manifesting special properties. A molecular structural “(h,k)” characterization for benzo/grapheneic nanostructures is shown to link up neatly with Clar’s ideas.},
	number = {44},
	urldate = {2011-04-30},
	journal = {The Journal of Physical Chemistry C},
	author = {Balaban, Alexandru T. and Klein, Douglas J.},
	month = nov,
	year = {2009},
	pages = {19123--19133},
	file = {ACS Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\XTD5XDWQ\\Balaban and Klein - 2009 - Claromatic Carbon Nanostructures.pdf:application/pdf;ACS Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\XF6HGGGU\\Balaban and Klein - 2009 - Claromatic Carbon Nanostructures.pdf:application/pdf;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\QBZH5FN9\\jp9082618.html:text/html;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\QHVX87CV\\jp9082618.html:text/html;Claromatic Carbon Nanostructures - The Journal of Physical Chemistry C (ACS Publications):C\:\\Users\\manue\\Zotero\\storage\\NKZSH7EI\\jp9082618.html:text/html;Claromatic Carbon Nanostructures - The Journal of Physical Chemistry C (ACS Publications):C\:\\Users\\manue\\Zotero\\storage\\GKWISTPQ\\jp9082618.html:text/html},
}

@article{compernolle_ab_2004,
	title = {Ab initio study of small graphitic cones with triangle, square, and pentagon apex},
	volume = {121},
	issn = {00219606},
	url = {http://link.aip.org/link/JCPSA6/v121/i5/p2326/s1&Agg=doi},
	doi = {10.1063/1.1757440},
	number = {5},
	urldate = {2011-03-21},
	journal = {J. Chem. Phys.},
	author = {Compernolle, Steven and Kiran, B. and Chibotaru, L. F. and Nguyen, M. T. and Ceulemans, Arnout},
	year = {2004},
	pages = {2326},
}

@book{noauthor_carbon_2008,
	address = {Berlin, Heidelberg},
	title = {Carbon {Nanotubes}},
	volume = {111},
	isbn = {978-3-540-72864-1},
	url = {http://www.springerlink.com/content/653086t137r87250/},
	urldate = {2010-11-04},
	publisher = {Springer Berlin Heidelberg},
	year = {2008},
	annote = {review of nanocones of crespi},
	file = {SpringerLink - Abstract:C\:\\Users\\manue\\Zotero\\storage\\WTC9QV5J\\653086t137r87250.html:text/html;SpringerLink - Abstract:C\:\\Users\\manue\\Zotero\\storage\\ETEA3HJE\\653086t137r87250.html:text/html},
}

@article{ajima_carbon_2005,
	title = {Carbon {Nanohorns} as {Anticancer} {Drug} {Carriers}},
	volume = {2},
	url = {http://dx.doi.org/10.1021/mp0500566},
	doi = {10.1021/mp0500566},
	abstract = {We demonstrate that oxidized single-wall carbon nanohorns (SWNHs), a type of single-wall nanotube, entrap cisplatin, an anticancer agent. We found that the cisplatin structure was maintained inside the SWNHs and that the cisplatin was slowly released from the SWNHs in aqueous environments. The released cisplatin was effective in terminating the growth of human lung-cancer cells, while the SWNHs themselves had no such effect. Cisplatin-incorporated oxidized SWNHs are thus a potential drug delivery system. Keywords: Carbon nanotube; carbon nanohorn; anticancer drug; drug carrier; cisplatin},
	number = {6},
	urldate = {2011-02-21},
	journal = {Molecular Pharmaceutics},
	author = {Ajima, Kumiko and Yudasaka, Masako and Murakami, Tatsuya and Maigné, Alan and Shiba, Kiyotaka and Iijima, Sumio},
	month = dec,
	year = {2005},
	pages = {475--480},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\JCPGQGN4\\mp0500566.html:text/html;ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\PQDW4SIQ\\mp0500566.html:text/html},
}

@article{melle-franco_cluster_2001,
	title = {Cluster and periodic ab initio calculations on the adsorption of {CO2} on the {SnO2}(1 1 0) surface},
	volume = {478},
	copyright = {All rights reserved},
	issn = {0039-6028},
	url = {http://www.sciencedirect.com/science/article/pii/S0039602801009487},
	doi = {10.1016/S0039-6028(01)00948-7},
	abstract = {The interaction of CO2 with the Sn cations and the bridging oxygen anions sites of the SnO2(1\&\#xa0;1\&\#xa0;0) surface has been investigated by means of gradient corrected density functional theory calculations and cluster models and periodic slabs. CO2 interacts electrostatically with the five-coordinated Sn cations; the molecule is bound with the molecular axis perpendicular to the surface and is slightly distorted compared with the gas-phase molecule. On the bridging oxygen anions and in the limit of zero coverage, CO2 is chemisorbed with the formation of a surface carbonate; the process, however, is almost thermoneutral and the chemisorbed state is metastable. As the coverage increases, the adsorbate–adsorbate repulsion make the formation of chemisorbed CO2 unfavorable. The non-defective SnO2 surface exhibits therefore very little reactivity towards CO2.},
	number = {1-2},
	urldate = {2011-10-20},
	journal = {Surface Science},
	author = {Melle-Franco, Manuel and Pacchioni, Gianfranco and Chadwick, Alan V},
	month = may,
	year = {2001},
	keywords = {Ab initio quantum chemical methods and calculations, Tin oxides, Density functional calculations, Carbon dioxide, Chemisorption},
	pages = {25--34},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\3RPQ396P\\Melle-Franco et al. - 2001 - Cluster and periodic ab initio calculations on the.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\CG5I8EDM\\S0039602801009487.html:text/html},
}

@article{hernandez-culebras_doubling_2022,
	title = {Doubling the {Length} of the {Longest} {Pyrene}-{Pyrazinoquinoxaline} {Molecular} {Nanoribbons}},
	volume = {61},
	issn = {1521-3773},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202205018},
	doi = {10.1002/anie.202205018},
	abstract = {Molecular nanoribbons are a class of atomically-precise nanomaterials for a broad range of applications. An iterative approach that allows doubling the length of the longest pyrene-pyrazinoquinoxaline molecular nanoribbons is described. The largest nanoribbon obtained through this approach—with a 60 linearly-fused ring backbone (14.9 nm) and a 324-atoms core (C276N48)—shows an extremely high molar absorptivity (values up to 1 198 074 M−1 cm−1) that also endows it with a high molar fluorescence brightness (8700 M−1 cm−1).},
	language = {en},
	number = {27},
	urldate = {2022-07-14},
	journal = {Angewandte Chemie International Edition},
	author = {Hernández-Culebras, Félix and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2022},
	note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202205018},
	keywords = {Giant Aromatics, Graphene Nanoribbons, Molecular Nanoribbons, Nanographenes, Polycyclic Aromatic Hydrocarbons},
	pages = {e202205018},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\AK7JK26X\\Hernández-Culebras et al. - 2022 - Doubling the Length of the Longest Pyrene-Pyrazino.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\YQDRYM4W\\anie.html:text/html},
}

@article{chen_planar_2022,
	title = {Planar and {Helical} {Dinaphthophenazines}},
	issn = {0022-3263},
	url = {https://doi.org/10.1021/acs.joc.2c00129},
	doi = {10.1021/acs.joc.2c00129},
	abstract = {In this study, we report the synthesis of a series of planar and helical dinaphthophenazines by cyclocondensation reactions between the newly developed 9,10-bis((triisopropylsilyl)ethynyl)anthracene-1,2-dione and different diamines. Their optoelectronic and electrochemical properties are studied by ultraviolet–visible (UV–vis) spectroscopy, fluorescence spectroscopy, cyclic voltammetry, and density functional theory calculations.},
	urldate = {2022-05-31},
	journal = {J. Org. Chem.},
	author = {Chen, Fengkun and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = may,
	year = {2022},
	note = {Publisher: American Chemical Society},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\NYXPT2R2\\acs.joc.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\Z3A6LNF7\\Chen et al. - 2022 - Planar and Helical Dinaphthophenazines.pdf:application/pdf},
}

@article{laranjeira_clathrate_2022,
	title = {Clathrate structure of polymerized fullerite {C60}},
	volume = {194},
	issn = {0008-6223},
	url = {https://www.sciencedirect.com/science/article/pii/S0008622322002275},
	doi = {10.1016/j.carbon.2022.03.055},
	abstract = {Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate phase in the fullerite C60 system. Intermolecular bonds of the type 5/5 2+3 cycloaddition are induced between each C60 molecule and its twelve nearest neighbors in the face centered cubic lattice. Remarkably, this bonding creates on octahedral sites new C60 cages, identical to the original ones, and on tetrahedral sites distorted sodalite-like cages. The resulting carbon clathrate has a Pm3¯ simple cubic structure with half of the original face centered lattice constant. Eighty percent of its atoms are sp3-hybridized, driving a narrow-gap semiconducting behavior, a moderate bulk modulus of 268 GPa and an estimated hardness of 21.6 GPa. This new phase is likely to be prepared by subjecting C60 to high pressure and high temperature conditions.},
	language = {en},
	urldate = {2022-05-31},
	journal = {Carbon},
	author = {Laranjeira, Jorge and Marques, Leonel and Melle-Franco, Manuel and Strutyński, Karol and Barroso, Manuel},
	month = jul,
	year = {2022},
	keywords = {Carbon clathrates, DFT Calculations, Fullerite C},
	pages = {297--302},
}

@article{zhan_observing_2022,
	title = {Observing polymerization in {2D} dynamic covalent polymers},
	volume = {603},
	copyright = {2022 The Author(s), under exclusive licence to Springer Nature Limited},
	issn = {1476-4687},
	url = {https://www.nature.com/articles/s41586-022-04409-6},
	doi = {10.1038/s41586-022-04409-6},
	abstract = {The quality of crystalline two-dimensional (2D) polymers1–6 is intimately related to the elusive polymerization and crystallization processes. Understanding the mechanism of such processes at the (sub)molecular level is crucial to improve predictive synthesis and to tailor material properties for applications in catalysis7–10 and (opto)electronics11,12, among others13–18. We characterize a model boroxine 2D dynamic covalent polymer, by using in situ scanning tunnelling microscopy, to unveil both qualitative and quantitative details of the nucleation–elongation processes in real time and under ambient conditions. Sequential data analysis enables observation of the amorphous-to-crystalline transition, the time-dependent evolution of nuclei, the existence of ‘non-classical’ crystallization pathways and, importantly, the experimental determination of essential crystallization parameters with excellent accuracy, including critical nucleus size, nucleation rate and growth rate. The experimental data have been further rationalized by atomistic computer models, which, taken together, provide a detailed picture of the dynamic on-surface polymerization process. Furthermore, we show how 2D crystal growth can be affected by abnormal grain growth. This finding provides support for the use of abnormal grain growth (a typical phenomenon in metallic and ceramic systems) to convert a polycrystalline structure into a single crystal in organic and 2D material systems.},
	language = {en},
	number = {7903},
	urldate = {2022-05-31},
	journal = {Nature},
	author = {Zhan, Gaolei and Cai, Zhen-Feng and Strutyński, Karol and Yu, Lihua and Herrmann, Niklas and Martínez-Abadía, Marta and Melle-Franco, Manuel and Mateo-Alonso, Aurelio and Feyter, Steven De},
	month = mar,
	year = {2022},
	note = {Number: 7903
Publisher: Nature Publishing Group},
	keywords = {Imaging techniques, Organic molecules in materials science, Polymerization mechanisms},
	pages = {835--840},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\H3MASQBN\\Zhan et al. - 2022 - Observing polymerization in 2D dynamic covalent po.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\Z3NZTH8U\\s41586-022-04409-6.html:text/html},
}

@article{martinez-abadia_understanding_2021,
	title = {Understanding charge transport in wavy {2D} covalent organic frameworks},
	volume = {13},
	issn = {2040-3372},
	url = {https://pubs.rsc.org/en/content/articlelanding/2021/nr/d0nr08962a},
	doi = {10.1039/D0NR08962A},
	abstract = {Understanding charge transport in 2D covalent organic frameworks is crucial to increase their performance. Herein a new wavy 2D covalent organic framework has been designed, synthesized and studied to shine light on the structural factors that dominate charge transport.},
	language = {en},
	number = {14},
	urldate = {2022-03-07},
	journal = {Nanoscale},
	author = {Martínez-Abadía, Marta and Strutyński, Karol and Stoppiello, Craig T. and Berlanga, Belén Lerma and Martí-Gastaldo, Carlos and Khlobystov, Andrei N. and Saeki, Akinori and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = apr,
	year = {2021},
	note = {Publisher: The Royal Society of Chemistry},
	pages = {6829--6833},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\73CC3YM3\\Martínez-Abadía et al. - 2021 - Understanding charge transport in wavy 2D covalent.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\556TI644\\d0nr08962a.html:text/html;Supplementary Information PDF:C\:\\Users\\manue\\Zotero\\storage\\CVBYT36E\\Martínez-Abadía et al. - 2021 - Understanding charge transport in wavy 2D covalent.pdf:application/pdf},
}

@article{milotti_situ_2021,
	title = {In situ laser annealing as pathway for the metal free synthesis of tailored nanographenes},
	volume = {3},
	issn = {2516-0230},
	url = {https://pubs.rsc.org/en/content/articlelanding/2021/na/d0na00909a},
	doi = {10.1039/D0NA00909A},
	abstract = {Tailored synthesis of nanographenes, and especially graphene nanoribbons (GNR), has been achieved on metal substrates via a bottom-up approach from organic precursors, which paves the way to their application in nanoelectronics and optoelectronics. Since quantum confinement in nanographenes leads to the creation of peculiar band structures, strongly influenced by their topological characteristics, it is important to be able to exactly engineer them in order to precisely tune their electronic, optical and magnetic properties. However practical application of these materials requires post-synthesis transfer to insulating substrates. Recently, cyclodehydrofluorination of fluorinated organic precursors has been shown to be a promising pathway to achieve metal-free bottom-up synthesis of nanographenes. Here we present how to apply in situ laser annealing to induce cyclodehydrofluorination leading to nanographene formation directly on non-metallic surfaces. In this work, we analyze the changes in the Raman fingerprint of the fluorinated precursor tetrafluoro-diphenyl-quinquephenyl (TDQ) during the laser annealing process in high vacuum (HV), demonstrating that both heating and photo-induced processes influence the cyclization process. Hence, in situ laser annealing allows not only to influence chemical reactions, but also to have a fast and contact-free monitoring of the reaction products. Optimization of the laser annealing process adds a new level of control in the tailored synthesis of nanographenes on non-metallic substrates. This is a very promising pathway to unravel the full application potential of nanographenes in general and GNR in particular, enabling a fast optimization of precursor molecules and substrate geometry engineered for specific applications.},
	language = {en},
	number = {3},
	urldate = {2022-03-07},
	journal = {Nanoscale Adv.},
	author = {Milotti, Valeria and Melle-Franco, Manuel and Steiner, Ann-Kristin and Verbitskii, Ivan and Amsharov, Konstantin and Pichler, Thomas},
	month = feb,
	year = {2021},
	note = {Publisher: RSC},
	pages = {703--709},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\KKRQMWGZ\\Milotti et al. - 2021 - In situ laser annealing as pathway for the metal f.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\ZFP5NGH5\\d0na00909a.html:text/html;Supplementary Information PDF:C\:\\Users\\manue\\Zotero\\storage\\VY5ET7BB\\Milotti et al. - 2021 - In situ laser annealing as pathway for the metal f.pdf:application/pdf},
}

@article{weare_imaging_2021,
	title = {Imaging and analysis of covalent organic framework crystallites on a carbon surface: a nanocrystalline scaly {COF}/nanotube hybrid},
	volume = {13},
	issn = {2040-3372},
	shorttitle = {Imaging and analysis of covalent organic framework crystallites on a carbon surface},
	url = {https://pubs.rsc.org/en/content/articlelanding/2021/nr/d0nr08973g},
	doi = {10.1039/D0NR08973G},
	abstract = {Synthesis of covalent organic frameworks (COFs) is well-advanced but understanding their nanoscale structure and interaction with other materials remains a significant challenge. Here, we have developed a methodology for the detailed imaging and analysis of COF crystallites using carbon nanotube substrates for COF characterisation. Detailed investigation using powder X-ray diffraction, infrared spectroscopy, mass spectrometry and scanning electron microscopy in conjunction with a local probe method, transmission electron microscopy (TEM), revealed details of COF growth and nucleation at the nanoscale. A boronate ester COF undergoes preferential growth in the a–b crystallographic plane under solvothermal conditions. Carbon nanotubes were found to not impact the mode of COF growth, but the crystallites on nanotubes were smaller than COF crystallites not on supports. COF crystalline regions with sizes of tens of nanometres exhibited preferred orientation on nanotube surfaces, where the c-axis is oriented between 50 and 90° relative to the carbon surface. The COF/nanotube hybrid structure was found to be more complex than the previously suggested concentric core–shell model and can be better described as a nanocrystalline scaly COF/nanotube hybrid.},
	language = {en},
	number = {14},
	urldate = {2022-03-07},
	journal = {Nanoscale},
	author = {Weare, Benjamin L. and Lodge, Rhys W. and Zyk, Nikolai and Weilhard, Andreas and Housley, Claire L. and Strutyński, Karol and Melle-Franco, Manuel and Mateo-Alonso, Aurelio and Khlobystov, Andrei N.},
	month = apr,
	year = {2021},
	note = {Publisher: The Royal Society of Chemistry},
	pages = {6834--6845},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\MFC6ZUXW\\Weare et al. - 2021 - Imaging and analysis of covalent organic framework.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\FV9JAPJE\\d0nr08973g.html:text/html;Supplementary Information PDF:C\:\\Users\\manue\\Zotero\\storage\\XJZBLRSX\\Weare et al. - 2021 - Imaging and analysis of covalent organic framework.pdf:application/pdf},
}

@article{perez-ojeda_carbon_2021,
	title = {Carbon {Nano}-onions: {Potassium} {Intercalation} and {Reductive} {Covalent} {Functionalization}},
	volume = {143},
	issn = {0002-7863},
	shorttitle = {Carbon {Nano}-onions},
	url = {https://doi.org/10.1021/jacs.1c07604},
	doi = {10.1021/jacs.1c07604},
	abstract = {Herein we report the synthesis of covalently functionalized carbon nano-onions (CNOs) via a reductive approach using unprecedented alkali-metal CNO intercalation compounds. For the first time, an in situ Raman study of the controlled intercalation process with potassium has been carried out revealing a Fano resonance in highly doped CNOs. The intercalation was further confirmed by electron energy loss spectroscopy and X-ray diffraction. Moreover, the experimental results have been rationalized with DFT calculations. Covalently functionalized CNO derivatives were synthesized by using phenyl iodide and n-hexyl iodide as electrophiles in model nucleophilic substitution reactions. The functionalized CNOs were exhaustively characterized by statistical Raman spectroscopy, thermogravimetric analysis coupled with gas chromatography and mass spectrometry, dynamic light scattering, UV–vis, and ATR-FTIR spectroscopies. This work provides important insights into the understanding of the basic principles of reductive CNOs functionalization and will pave the way for the use of CNOs in a wide range of potential applications, such as energy storage, photovoltaics, or molecular electronics.},
	number = {45},
	urldate = {2022-03-07},
	journal = {J. Am. Chem. Soc.},
	author = {Pérez-Ojeda, M. Eugenia and Castro, Edison and Kröckel, Claudia and Lucherelli, Matteo Andrea and Ludacka, Ursula and Kotakoski, Jani and Werbach, Katharina and Peterlik, Herwig and Melle-Franco, Manuel and Chacón-Torres, Julio C. and Hauke, Frank and Echegoyen, Luis and Hirsch, Andreas and Abellán, Gonzalo},
	month = nov,
	year = {2021},
	note = {Publisher: American Chemical Society},
	pages = {18997--19007},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\ILP5CGYY\\jacs.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\WU34TV7L\\Pérez-Ojeda et al. - 2021 - Carbon Nano-onions Potassium Intercalation and Re.pdf:application/pdf},
}

@article{sanchez-gonzalez_groove_2021,
	title = {From groove binding to intercalation: unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline-based drugs and duplex {DNA}},
	volume = {23},
	issn = {1463-9084},
	shorttitle = {From groove binding to intercalation},
	url = {https://pubs.rsc.org/en/content/articlelanding/2021/cp/d1cp04529f},
	doi = {10.1039/D1CP04529F},
	abstract = {Several antitumor drugs base their cytotoxicity on their capacity to intercalate between base pairs of DNA. Nevertheless, it has been established that the mechanism of intercalation of drugs in DNA starts with the prior groove binding mode of interaction of the drug with DNA. Sometimes, for some kind of flat small molecules, groove binding does not produce any cytotoxic effect and the fast transition of such flat small molecules to the cytotoxic intercalation mode is desirable. This is the case of methylated phenanthroline (phen) derivatives, where, changes in the substitution in the position and number of methyl groups determine their capability as cytotoxic compounds and, therefore, it is a way for the modulation of cytotoxic effects. In this work, we studied this modulation by means of the interaction of the [Pt(en)(phen)]2+ complex and several derivatives by methylation of phen in different number and position and the d(GTCGAC)2 DNA hexamer via groove binding using PM6-DH2 and DFT-D methods. The analysis of the geometries, electronic structure and energetics of the studied systems was compared to experimental works to gain insight into the relation structure-interaction for the studied systems with cytotoxicity. The trends are explained by means of the Non-Covalent Interaction (NCI) index, the Energy Decomposition Analysis (EDA) and solvation contributions. Our results are in agreement with the experiments, in which the methylation of position 4 of phen seems to favour the interaction via groove binding thus making the transition to the intercalation cytotoxic mode difficult. Looking at the NCI results, these interactions come not only from the CH/π and CH/n interactions of the methyl group in position 4 but also from the ethylenediamine (en) ligand, whose orientation in the Pt complex was found in such a way that it produces a high number of weak interactions with DNA, especially with the sugar and phosphate backbone.},
	language = {en},
	number = {47},
	urldate = {2022-03-07},
	journal = {Phys. Chem. Chem. Phys.},
	author = {Sánchez-González, Ángel and Castro, Tarsila G. and Melle-Franco, Manuel and Gil, Adrià},
	month = dec,
	year = {2021},
	note = {Publisher: The Royal Society of Chemistry},
	pages = {26680--26695},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\TQVCMVZS\\Sánchez-González et al. - 2021 - From groove binding to intercalation unravelling .pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\QYMI853T\\d1cp04529f.html:text/html;Supplementary Information PDF:C\:\\Users\\manue\\Zotero\\storage\\5ZEZTKCL\\Sánchez-González et al. - 2021 - From groove binding to intercalation unravelling .pdf:application/pdf},
}

@article{dubey_inducing_2022,
	title = {Inducing {Single}-{Handed} {Helicity} in a {Twisted} {Molecular} {Nanoribbon}},
	volume = {144},
	issn = {0002-7863},
	url = {https://doi.org/10.1021/jacs.1c12385},
	doi = {10.1021/jacs.1c12385},
	abstract = {Molecular conformation has an important role in chemistry and materials science. Molecular nanoribbons can adopt chiral twisted helical conformations. However, the synthesis of single-handed helically twisted molecular nanoribbons still represents a considerable challenge. Herein, we describe an asymmetric approach to induce single-handed helicity with an excellent degree of conformational discrimination. The chiral induction is the result of the chiral strain generated by fusing two oversized chiral rings and of the propagation of that strain along the nanoribbon’s backbone.},
	number = {6},
	urldate = {2022-03-07},
	journal = {J. Am. Chem. Soc.},
	author = {Dubey, Rajeev K. and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = feb,
	year = {2022},
	note = {Publisher: American Chemical Society},
	pages = {2765--2774},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\2MPBMGIV\\jacs.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\YK734ACY\\Dubey et al. - 2022 - Inducing Single-Handed Helicity in a Twisted Molec.pdf:application/pdf},
}

@article{riano_expanded_2022,
	title = {An {Expanded} {2D} {Fused} {Aromatic} {Network} with 90-{Ring} {Hexagons}},
	volume = {61},
	issn = {1521-3773},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202113657},
	doi = {10.1002/anie.202113657},
	abstract = {Two-dimensional fused aromatic networks (2D FANs) have emerged as a highly versatile alternative to holey graphene. The synthesis of 2D FANs with increasingly larger lattice dimensions will enable new application perspectives. However, the synthesis of larger analogues is mostly limited by lack of appropriate monomers and methods. Herein, we describe the synthesis, characterisation and properties of an expanded 2D FAN with 90-ring hexagons, which exceed the largest 2D FAN lattices reported to date.},
	language = {en},
	number = {2},
	urldate = {2022-02-02},
	journal = {Angewandte Chemie International Edition},
	author = {Riaño, Alberto and Strutyński, Karol and Liu, Meng and Stoppiello, Craig T. and Lerma-Berlanga, Belén and Saeki, Akinori and Martí-Gastaldo, Carlos and Khlobystov, Andrei N. and Valenti, Giovanni and Paolucci, Francesco and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2022},
	note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202113657},
	keywords = {2D polymers, conjugated 2D polymers, conjugated microporous polymers, fused aromatic networks, polycyclic aromatic hydrocarbons},
	pages = {e202113657},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\IXKFFHRU\\Riaño et al. - 2022 - An Expanded 2D Fused Aromatic Network with 90-Ring.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\9DEKUCPD\\anie.html:text/html},
}

@article{boyes_exploiting_2020,
	title = {Exploiting the {Surface} {Properties} of {Graphene} for {Polymorph} {Selectivity}},
	volume = {14},
	issn = {1936-0851},
	url = {https://doi.org/10.1021/acsnano.0c04183},
	doi = {10.1021/acsnano.0c04183},
	abstract = {Producing crystals of the desired form (polymorph) is currently a challenge as nucleation is yet to be fully understood. Templated crystallization is an efficient approach to achieve polymorph selectivity; however, it is still unclear how to design the template to achieve selective crystallization of specific polymorphs. More insights into the nanoscale interactions happening during nucleation are needed. In this work, we investigate crystallization of glycine using graphene, with different surface chemistry, as a template. We show that graphene induces the preferential crystallization of the metastable α-polymorph compared to the unstable β-form at the contact region of an evaporating droplet. Computer modeling indicates the presence of a small amount of oxidized moieties on graphene to be responsible for the increased stabilization of the α-form. In conclusion, our work shows that graphene could become an attractive material for polymorph selectivity and screening by exploiting its tunable surface chemistry.},
	number = {8},
	urldate = {2021-11-10},
	journal = {ACS Nano},
	author = {Boyes, Matthew and Alieva, Adriana and Tong, Jincheng and Nagyte, Vaiva and Melle-Franco, Manuel and Vetter, Thomas and Casiraghi, Cinzia},
	month = aug,
	year = {2020},
	note = {Publisher: American Chemical Society},
	pages = {10394--10401},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\W7WEZSKM\\acsnano.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\73JDYKTQ\\Boyes et al. - 2020 - Exploiting the Surface Properties of Graphene for .pdf:application/pdf},
}

@article{martinez-abadia_-interpenetrated_2021,
	title = {π-{Interpenetrated} {3D} {Covalent} {Organic} {Frameworks} from {Distorted} {Polycyclic} {Aromatic} {Hydrocarbons}},
	volume = {60},
	issn = {1521-3773},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202100434},
	doi = {10.1002/anie.202100434},
	abstract = {Three-dimensional covalent organic frameworks (3D COFs) with a pcu topology have been obtained from distorted polycyclic aromatic hydrocarbons acting as triangular antiprismatic (D3d) nodes. Such 3D COFs are six-fold interpenetrated as the result of interframework π-stacking, which enable charge transport properties that are not expected for 3D COFs.},
	language = {en},
	number = {18},
	urldate = {2021-07-23},
	journal = {Angewandte Chemie International Edition},
	author = {Martínez-Abadía, Marta and Strutyński, Karol and Lerma-Berlanga, Belén and Stoppiello, Craig T. and Khlobystov, Andrei N. and Martí-Gastaldo, Carlos and Saeki, Akinori and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2021},
	note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202100434},
	keywords = {polycyclic aromatic hydrocarbons, 3D covalent organic frameworks, charge transport, interpenetration, non-planar aromatics},
	pages = {9941--9946},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\IIJXSKRT\\Martínez-Abadía et al. - 2021 - π-Interpenetrated 3D Covalent Organic Frameworks f.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\ZGJZ8QL7\\anie.html:text/html},
}

@article{dubey_twisted_2021,
	title = {Twisted {Molecular} {Nanoribbons} with up to 53 {Linearly}-{Fused} {Rings}},
	volume = {143},
	issn = {0002-7863},
	url = {https://doi.org/10.1021/jacs.1c01849},
	doi = {10.1021/jacs.1c01849},
	abstract = {The synthesis of three molecular nanoribbons with a twisted aromatic framework is described. The largest one shows a 53 linearly fused rings backbone (12.9 nm) and 322 conjugated atoms in its aromatic core (C296N24S2). This new family of nanoribbons shows extremely high molar absorptivities, reaching 986 100 M–1 cm–1, and red-emitting properties.},
	number = {17},
	urldate = {2021-07-20},
	journal = {J. Am. Chem. Soc.},
	author = {Dubey, Rajeev K. and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = may,
	year = {2021},
	note = {Publisher: American Chemical Society},
	pages = {6593--6600},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\DL2RNAP2\\jacs.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\8IHS7TE9\\Dubey et al. - 2021 - Twisted Molecular Nanoribbons with up to 53 Linear.pdf:application/pdf},
}

@article{paleo_thermoelectric_2021,
	title = {Thermoelectric properties of polypropylene carbon nanofiber melt-mixed composites: exploring the role of polymer on their {Seebeck} coefficient},
	copyright = {2021 The Author(s), under exclusive licence to The Society of Polymer Science, Japan},
	issn = {1349-0540},
	shorttitle = {Thermoelectric properties of polypropylene carbon nanofiber melt-mixed composites},
	url = {https://www.nature.com/articles/s41428-021-00518-7},
	doi = {10.1038/s41428-021-00518-7},
	abstract = {The effect of polypropylene (PP) on the Seebeck coefficient (S) of carbon nanofibers (CNFs) in melt-extruded PP composites filled with up to 5 wt. \% of CNFs was analyzed in this study. The as-received CNFs present an electrical conductivity of {\textasciitilde}320 S m−1 and an interesting phenomenon of showing negative S-values of −5.5 μVK−1, with 10−2 µW/mK2 as the power factor (PF). In contrast, the PP/CNF composites with 5 wt. \% of CNFs showed lower conductivities of {\textasciitilde}50 S m−1, less negative S-values of −3.8 μVK−1, and a PF of 7 × 10−4 µW/mK2. In particular, the change in the Seebeck coefficient of the PP/CNF composites is explained by a slight electron donation from the outer layers of the CNFs to the PP molecules, which could reduce the S-values of the as-received CNFs. Our study indicates that even insulating polymers such as PP may have a quantifiable effect on the intrinsic Seebeck coefficient of carbon-based nanostructures, and this fact should also be taken into consideration to tailor conductive polymer composites with the desired thermoelectric (TE) properties.},
	language = {en},
	urldate = {2021-06-30},
	journal = {Polym J},
	author = {Paleo, Antonio José and Krause, Beate and Cerqueira, Maria Fátima and Melle-Franco, Manuel and Pötschke, Petra and Rocha, Ana María},
	month = jun,
	year = {2021},
	note = {Bandiera\_abtest: a
Cg\_type: Nature Research Journals
Primary\_atype: Research
Publisher: Nature Publishing Group
Subject\_term: Nanoscale materials;Polymers
Subject\_term\_id: nanoscale-materials;polymers},
	pages = {1--8},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\EMBSJMZX\\s41428-021-00518-7.html:text/html},
}

@article{oliveira_cobalt_2021,
	title = {Cobalt {Phosphorous} {Trisulfide} as a {High}-{Performance} {Electrocatalyst} for the {Oxygen} {Evolution} {Reaction}},
	volume = {13},
	issn = {1944-8244},
	url = {https://doi.org/10.1021/acsami.1c02361},
	doi = {10.1021/acsami.1c02361},
	abstract = {Two-dimensional (2D) layered materials are currently one of the most explored materials for developing efficient and stable electrocatalysts in energy conversion applications. Some of the 2D metal phosphorous trichalcogenides (M2P2X6 or MPX3 in its simplified form) have been reported to be useful catalysts for water splitting, although results have been less promising for the sluggish oxygen evolution reaction (OER) due to insufficient activity or compromised stability. Herein, we report the OER catalysis of a series of M2P2X6 (M2+ = Mn, Fe, Co, Zn, Cd; X = S, Se). From the series of MPX3, CoPS3 yields the best results with an overpotential within the range of values usually obtained for IrO2 or RuO2 catalysts. The liquid-phase exfoliation of CoPS3 even improves the OER activity due to abundant active edges of the downsized sheets, accompanied by the presence of surface oxides. The influence of the OER medium and underlying substrate electrode is studied, with the exfoliated CoPS3 reaching the lowest overpotential at 234 mV at a current density of 10 mA/cm2, also able to sustain high current densities, with an overpotential of 388 mV at a current density of 100 mA/cm2, and excellent stability after multiple cycles or long-term operation. Quantum chemical models reveal that these observations are likely tied to moieties on CoPS3 edges, which are responsible for low overpotentials through a two-site mechanism. The OER performance of exfoliated CoPS3 reported herein yields competitive values compared to those reported for other Co-based and MPX3 in the literature, thus holding substantial promise for use as an efficient material for the anodic water-splitting reaction.},
	number = {20},
	urldate = {2021-06-29},
	journal = {ACS Appl. Mater. Interfaces},
	author = {Oliveira, Filipa M. and Paštika, Jan and Mazánek, Vlastimil and Melle-Franco, Manuel and Sofer, Zdeněk and Gusmão, Rui},
	month = may,
	year = {2021},
	note = {Publisher: American Chemical Society},
	pages = {23638--23646},
}

@article{morafuentes_giant_2019,
	title = {Giant {Star}-{Shaped} {Nitrogen}-{Doped} {Nanographenes}},
	volume = {58},
	copyright = {© 2019 Wiley‐VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3773},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201811015},
	doi = {10.1002/anie.201811015},
	abstract = {Star-shaped nanographenes (SNGs) are large monodisperse polycyclic aromatic hydrocarbons that are larger than a nanometer and have shown a lot of promise in a wide range of applications including electronics, energy conversion, and sensing. Herein, we report a new family of giant star-shaped N-doped nanographenes with diameters up to 6.5 nm. Furthermore, the high solubility of this SNG family in neutral organic solvents at room temperature allowed a complete structural, optoelectronic, and electrochemical characterisation, which together with charge transport studies illustrate their n-type semiconducting character.},
	language = {en},
	number = {2},
	urldate = {2019-01-09},
	journal = {Angewandte Chemie International Edition},
	author = {Mora‐Fuentes, Juan P. and Riaño, Alberto and Cortizo‐Lacalle, Diego and Saeki, Akinori and Melle‐Franco, Manuel and Mateo‐Alonso, Aurelio},
	year = {2019},
	keywords = {polycyclic aromatic hydrocarbons, *, aromatic, cloverphenes, hydrocarbons, nanographenes, polycyclic, star-shaped, star-shaped nanographenes, starphenes},
	pages = {552--556},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\BTYE8P3Y\\Mora‐Fuentes et al. - 2019 - Giant Star-Shaped Nitrogen-Doped Nanographenes.pdf:application/pdf;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\XBDYM8DN\\Mora-Fuentes et al. - Giant Star-shaped Nitrogen-doped Nanographenes.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\6HN3VDNQ\\anie.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\MRCEBJNA\\anie.html:text/html},
}

@article{cortizolacalle_diego_monodisperse_2017,
	title = {Monodisperse {N}‐{Doped} {Graphene} {Nanoribbons} {Reaching} 7.7 {Nanometers} in {Length}},
	volume = {57},
	issn = {1433-7851},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201710467},
	doi = {10.1002/anie.201710467},
	abstract = {Abstract The properties of graphene nanoribbons are highly dependent on structural variables such as width, length, edge structure, and heteroatom doping. Therefore, atomic precision over all these variables is necessary for establishing their fundamental properties and exploring their potential applications. An iterative approach is presented that assembles a small and carefully designed molecular building block into monodisperse N?doped graphene nanoribbons with different lengths. To showcase this approach, the synthesis and characterisation of a series of nanoribbons constituted of 10, 20 and 30 conjugated linearly?fused rings (2.9, 5.3, and 7.7?nm in length, respectively) is presented.},
	number = {3},
	urldate = {2018-03-27},
	journal = {Angewandte Chemie International Edition},
	author = {{Cortizo‐Lacalle Diego} and {Mora‐Fuentes Juan P.} and {Strutyński Karol} and {Saeki Akinori} and {Melle‐Franco Manuel} and {Mateo‐Alonso Aurelio}},
	month = dec,
	year = {2017},
	keywords = {graphene, nanoribbons, polycyclic aromatic hydrocarbons, Graphen, Nanobänder, Polycyclische aromatische Kohlenwasserstoffe},
	pages = {703--708},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\H7VCJJ2T\\Cortizo‐Lacalle Diego et al. - 2017 - Monodisperse N‐Doped Graphene Nanoribbons Reaching.pdf:application/pdf;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\JY2PLUN3\\Cortizo‐Lacalle et al. - 2018 - Monodisperse N-Doped Graphene Nanoribbons Reaching.pdf:application/pdf;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\GDV8ENQM\\Cortizo-Lacalle et al. - Monodisperse N-Doped Graphene Nanoribbons Reaching.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\UUCWPCTH\\anie.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\VJHCQZB5\\anie.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\3HPQZGQ8\\abstract.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\SR3G2NNR\\abstract.html:text/html},
}

@article{souto_electroactive_2020,
	title = {Electroactive {Organic} {Building} {Blocks} for the {Chemical} {Design} of {Functional} {Porous} {Frameworks} ({MOFs} and {COFs}) in {Electronics}},
	volume = {26},
	copyright = {© 2020 Wiley‐VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3765},
	url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202001211},
	doi = {10.1002/chem.202001211},
	abstract = {Electroactive organic molecules have received a lot of attention in the field of electronics because of their fascinating electronic properties, easy functionalization and potential low cost towards their implementation in electronic devices. In recent years, electroactive organic molecules have also emerged as promising building blocks for the design and construction of crystalline porous frameworks such as metal–organic frameworks (MOFs) and covalent-organic frameworks (COFs) for applications in electronics. Such porous materials present certain additional advantages such as, for example, an immense structural and functional versatility, combination of porosity with multiple electronic properties and the possibility of tuning their physical properties by post-synthetic modifications. In this Review, we summarize the main electroactive organic building blocks used in the past few years for the design and construction of functional porous materials (MOFs and COFs) for electronics with special emphasis on their electronic structure and function relationships. The different building blocks have been classified based on the electronic nature and main function of the resulting porous frameworks. The design and synthesis of novel electroactive organic molecules is encouraged towards the construction of functional porous frameworks exhibiting new functions and applications in electronics.},
	language = {en},
	number = {48},
	urldate = {2020-10-14},
	journal = {Chemistry – A European Journal},
	author = {Souto, Manuel and Strutyński, Karol and Melle‐Franco, Manuel and Rocha, João},
	year = {2020},
	note = {\_eprint: https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/chem.202001211},
	keywords = {covalent organic frameworks, Covalent-Organic Frameworks, Metal-Organic Framework, metal–organic framework, optoelectronics, Optoelectronics, organic electronics, redox activity, Redox Activity},
	pages = {10912--10935},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\7QND6T39\\Souto et al. - 2020 - Electroactive Organic Building Blocks for the Chem.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\IGRDLX9Y\\chem.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\TWDA96JP\\chem.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\MKHTQYTF\\chem.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\BGR3JABU\\chem.html:text/html},
}

@article{strutynski_clar_2020,
	title = {Clar {Rules} the {Electronic} {Properties} of {2D} π-{Conjugated} {Frameworks}: {Mind} the {Gap}},
	volume = {26},
	issn = {0947-6539},
	shorttitle = {Clar {Rules} the {Electronic} {Properties} of {2D} π-{Conjugated} {Frameworks}},
	url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.201905087},
	doi = {10.1002/chem.201905087},
	abstract = {Abstract The key electronic properties of a family of 2D frameworks structurally convergent with holey graphenes were studied. The bandgap of these materials decreases monotonically with size, showing a common trend with anthracenes and kekulenes. This was rationalized by Clar's sextet rule, which reveals a direct relationship between the molecular systems and the 2D frameworks. In addition, a detailed benchmark against experimental data showcased the high quality of the models, which reproduce accurately available electronic properties. Overall, it was shown that DFT can be used to screen and understand the intrinsic bandgaps and electrochemistry potentials for technological applications prior to the synthesis of π-conjugated porous materials.},
	number = {29},
	urldate = {2020-08-14},
	journal = {Chemistry – A European Journal},
	author = {Strutyński, Karol and Mateo-Alonso, Aurelio and Melle-Franco, Manuel},
	month = may,
	year = {2020},
	note = {Publisher: John Wiley \& Sons, Ltd},
	keywords = {covalent organic frameworks, acenes, Clar's rule, holey graphene, Holey Graphene, kekulene, Kekulene},
	pages = {6569--6575},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\IIJ4WB5B\\chem.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\RCCRIEZP\\chem.html:text/html;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\HS6FM5FM\\chem.html:text/html},
}

@article{gilguerrero_clar_2020,
	title = {Clar {Goblet} and {Aromaticity} {Driven} {Multiradical} {Nanographenes}},
	volume = {26},
	copyright = {© 2020 Wiley‐VCH GmbH},
	issn = {1521-3765},
	url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202003713},
	doi = {https://doi.org/10.1002/chem.202003713},
	abstract = {The Clar Goblet, the first radical bowtie nanographene proposed by Erich Clar nearly 50 years ago, was recently synthesized. Bowtie nanographenes present quasi-degenerate magnetic ground states, which make them so elusive as unique. A thorough analysis is presented of the spin-state energetics of Clar Goblet and bowtie nanographenes by a battery of existing and novel ab initio procedures ranging from density functional theory to complete active space Hamiltonians. With this, it was proven that π radicals of bowtie nanographenes sit on BP (Benzo[cd]Pyrene) moieties driven by their local aromaticity, a purely chemical concept, which confers global stability to the whole structure. Besides, a novel Pauli energy densities analysis provided a visual intuitive explanation for this preference. These findings allow envisioning that analogous bowtie nanographenes with arbitrary polyradical character are not only feasible at the molecular scale but will share Clar Goblet's peculiar properties.},
	language = {en},
	number = {68},
	urldate = {2021-02-19},
	journal = {Chemistry – A European Journal},
	author = {Gil‐Guerrero, Sara and Melle‐Franco, Manuel and Peña‐Gallego, Ángeles and Mandado, Marcos},
	year = {2020},
	note = {\_eprint: https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/chem.202003713},
	keywords = {aromaticity, antiferromagnetic, Clar goblet, nanographene, polyradicals},
	pages = {16138--16143},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\5M9TNF6I\\Gil‐Guerrero et al. - 2020 - Clar Goblet and Aromaticity Driven Multiradical Na.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\JL7XM5MM\\chem.html:text/html},
}

@article{kovalska_single-step_2020,
	title = {Single-{Step} {Synthesis} of {Platinoid}-{Decorated} {Phosphorene}: {Perspectives} for {Catalysis}, {Gas} {Sensing}, and {Energy} {Storage}},
	volume = {12},
	issn = {1944-8244},
	shorttitle = {Single-{Step} {Synthesis} of {Platinoid}-{Decorated} {Phosphorene}},
	url = {https://doi.org/10.1021/acsami.0c15525},
	doi = {10.1021/acsami.0c15525},
	abstract = {The originality of phosphorene is suppressed by its structural defects, irreproducibility, and sensitivity to the ambient environment. To preserve phosphorene’s essential characteristics, for example, influencing the charge redistribution and generating the formation of active centers, noble-metal decoration is found to be an efficient approach. Herein, we demonstrate a single-step electrochemical synthesis of platinoid-decorated few-layer phosphorene (FP). The material’s structure and effects of metal (Ru, Rh, and Pd) deposition on the FP nanosheets were first explored by numerous analytical techniques and theoretical calculations. Platinoid-decorated FPs demonstrate high quality and consist of one to five layers modified with round- and heptagon-shaped metal nanoparticles with the most intense distribution of Pd. The high-rate Rh deposition provides the enhanced electrocatalytic efficiency for hydrogen evolution (79 mV·dec–1—Tafel slope) and almost 20 times increased capacity for the Li-ion batteries in comparison to bare and Ru-decorated FP. The chemosensing of platinoid-decorated FP indicates a response to methanol plus ethanol and shows inertness to acetone. The incorporation of Ru and Rh nanoparticles increases FP’s selectivity toward methanol. This research provides a new approach for the in situ FP functionalization during top-down synthesis and thus broadens the material’s feasibility for advanced nanotechnology.},
	number = {45},
	urldate = {2021-01-19},
	journal = {ACS Appl. Mater. Interfaces},
	author = {Kovalska, Evgeniya and Luxa, Jan and Melle-Franco, Manuel and Wu, Bing and Marek, Ivo and Roy, Pradip Kumar and Marvan, Petr and Sofer, Zdenek},
	month = nov,
	year = {2020},
	note = {Publisher: American Chemical Society},
	pages = {50516--50526},
}

@article{riano_mechanically_2020,
	title = {Mechanically {Interlocked} {Nitrogenated} {Nanographenes}},
	volume = {142},
	issn = {0002-7863},
	url = {https://doi.org/10.1021/jacs.0c10345},
	doi = {10.1021/jacs.0c10345},
	abstract = {Herein, we report the synthesis of mechanically interlocked nitrogenated nanographenes. These systems have been obtained by clipping different tetralactam macrocycles around a 1.9 nm dumbbell-shaped nitrogenated nanographene. Thermal, optoelectronic, and electrochemical characterization of the different mechanically interlocked nanographenes evidence enhanced thermal and photochemical stability, and also absorption and emission properties that vary with the structure of the macrocycle.},
	number = {48},
	urldate = {2021-01-19},
	journal = {J. Am. Chem. Soc.},
	author = {Riaño, Alberto and Carini, Marco and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = dec,
	year = {2020},
	note = {Publisher: American Chemical Society},
	pages = {20481--20488},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\PQF3NEI2\\jacs.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\TL6VTLBE\\Riaño et al. - 2020 - Mechanically Interlocked Nitrogenated Nanographene.pdf:application/pdf},
}

@article{quilez-bermejo_origin_2020,
	title = {On the {Origin} of the {Effect} of {pH} in {Oxygen} {Reduction} {Reaction} for {Nondoped} and {Edge}-{Type} {Quaternary} {N}-{Doped} {Metal}-{Free} {Carbon}-{Based} {Catalysts}},
	volume = {12},
	issn = {1944-8244},
	url = {https://doi.org/10.1021/acsami.0c17249},
	doi = {10.1021/acsami.0c17249},
	abstract = {Metal-free carbon-based catalysts have gained much attention during the last 15 years as an alternative toward the replacement of platinum-based catalysts for the oxygen reduction reaction (ORR). However, carbon-based catalysts only show promising catalytic activity in alkaline solution. Concurrently, the most optimized polymer electrolyte membrane fuel cells use proton exchange membranes. This means that the cathode electrode is surrounded by a protonic environment in which carbon materials show poor performance, with differences above 0.5 V in EONSET for nondoped carbon materials. Therefore, the search for highly active carbon-based catalysts is only possible if we first understand the origin of the poor electrocatalytic activity of this kind of catalysts in acidic conditions. We address this matter through a combined experimental and modeling study, which yields fundamental principles on the origin of the pH effects in ORR for carbon-based materials. This is relevant for the design of pH-independent metal-free carbon-based catalysts.},
	number = {49},
	urldate = {2021-01-19},
	journal = {ACS Appl. Mater. Interfaces},
	author = {Quílez-Bermejo, Javier and Strutyński, Karol and Melle-Franco, Manuel and Morallón, Emilia and Cazorla-Amorós, Diego},
	month = dec,
	year = {2020},
	note = {Publisher: American Chemical Society},
	pages = {54815--54823},
}

@article{garcia_11111212-tetracyano-45-pyrenoquinodimethanes:_2014,
	title = {11,11,12,12-{Tetracyano}-4,5-pyrenoquinodimethanes: {Air}-{Stable} {Push}–{Pull} o-{Quinodimethanes} with {S2} {Fluorescence}},
	volume = {16},
	copyright = {All rights reserved},
	issn = {1523-7060},
	shorttitle = {11,11,12,12-{Tetracyano}-4,5-pyrenoquinodimethanes},
	url = {http://dx.doi.org/10.1021/ol5029332},
	doi = {10.1021/ol5029332},
	abstract = {The synthesis and properties of 11,11,12,12-tetracyano-4,5-pyrenoquinodimethanes (4,5-TCNPs), a new family of isolable and air-stable o-quinodimethanes, are reported. The ortho disposition of the dicyanomethane substituents strongly polarizes the pyrene framework to promote broad and intense intramolecular charge-transfer transitions. In addition, spectroscopic studies reveal that 4,5-TCNPs violate Kasha?s rule and emit from the S2 level.},
	number = {23},
	urldate = {2015-01-18},
	journal = {Org. Lett.},
	author = {García, Raúl and More, Sandeep and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2014},
	pages = {6096--6099},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\QISNQGI4\\ol5029332.html:text/html},
}

@article{catheline_solutions_2012,
	title = {Solutions of fully exfoliated individual graphene flakes in low boiling point solvents},
	volume = {8},
	copyright = {All rights reserved},
	issn = {1744-6848},
	url = {http://pubs.rsc.org/en/content/articlelanding/2012/sm/c2sm25960e},
	doi = {10.1039/C2SM25960E},
	abstract = {Graphenide solutions (solutions of negatively charged graphene flakes) have been prepared in low boiling point solvents such as tetrahydrofuran (THF) by dissolution of the graphite intercalation compound (GIC) KC8. The presence of two-dimensional objects in solution, with an average lateral size of over one micron, is evidenced by light scattering analysis. High resolution transmission electron microscopy analysis shows that the solubilized graphene flakes are exclusively single and double layers with no evidence for thicker species. Molecular dynamics simulations support the graphene folding, observed in TEM, and suggest it is triggered by solvent nanodrops.},
	language = {en},
	number = {30},
	urldate = {2014-10-30},
	journal = {Soft Matter},
	author = {Catheline, Amélie and Ortolani, Luca and Morandi, Vittorio and Melle-Franco, Manuel and Drummond, Carlos and Zakri, Cécile and Pénicaud, Alain},
	month = jul,
	year = {2012},
	pages = {7882--7887},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\4U89CWDV\\c2sm25960e.html:text/html},
}

@article{strutynski_accuracy_2014,
	title = {Accuracy of {Dispersion} {Interactions} in {Semiempirical} and {Molecular} {Mechanics} {Models}: {The} {Benzene} {Dimer} {Case}},
	volume = {118},
	copyright = {All rights reserved},
	issn = {1089-5639},
	shorttitle = {Accuracy of {Dispersion} {Interactions} in {Semiempirical} and {Molecular} {Mechanics} {Models}},
	url = {http://dx.doi.org/10.1021/jp506860t},
	doi = {10.1021/jp506860t},
	abstract = {The benzene dimer is arguably the simplest molecular analogue of graphitic materials. We present the systematic study of minima and transition states of the benzene dimer with semiempirical and molecular mechanics (MM) methods. Full minimizations on all conformations were performed and the results, geometries, and binding energies were compared with CCSD(T) and DFT-D results. MM yields the best results with three force fields MM3, OPLS, and AMOEBA, which reproduced nine out of the ten stationary points of the benzene dimer. We obtained new parameters for MM3 and OPLS that successfully reproduce all structures of the benzene dimer and showed improved accuracy over DFT-D in most dimer geometries. Semiempirical models were, unexpectedly, less accurate than MM methods. The most accurate semiempirical method for the benzene dimer is PM6-DH2. DFT-D was the only Hamiltonian that reproduced the variations of energy with geometry from CCSD(T) calculations accurately and is the method of choice for energies of periodic and molecular calculations of graphitic systems. In contrast, MM represents an accurate alternative to calculate geometries.},
	number = {40},
	urldate = {2014-10-25},
	journal = {J. Phys. Chem. A},
	author = {Strutyński, Karol and Gomes, José A. N. F. and Melle-Franco, Manuel},
	month = oct,
	year = {2014},
	pages = {9561--9567},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\DF399UXG\\jp506860t.html:text/html},
}

@article{mateos-martin_increasing_2020,
	title = {Increasing and dispersing strain in pyrene-fused azaacenes},
	volume = {56},
	issn = {1364-548X},
	url = {https://pubs.rsc.org/en/content/articlelanding/2020/cc/d0cc04735j},
	doi = {10.1039/D0CC04735J},
	abstract = {A new strategy to obtain distorted pyrene-fused azaacenes is reported. The careful alignment and selection of substituents give rise to highly twisted pyrene-fused azaacenes. A combined global and local theoretical analysis shows how the strain is generated and dispersed across the aromatic backbone. Furthermore, simulation of the observed optoelectronic properties shines light on the structural factors that govern the properties of twisted pyrene-fused azaacenes.},
	language = {en},
	number = {77},
	urldate = {2020-10-14},
	journal = {Chem. Commun.},
	author = {Mateos-Martín, Javier and Carini, Marco and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = sep,
	year = {2020},
	note = {Publisher: The Royal Society of Chemistry},
	pages = {11457--11460},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\PR4N3QLI\\unauth.html:text/html},
}

@article{paleo_vapor_2020,
	title = {Vapor grown carbon nanofiber based cotton fabrics with negative thermoelectric power},
	volume = {27},
	issn = {1572-882X},
	url = {https://doi.org/10.1007/s10570-020-03391-4},
	doi = {10.1007/s10570-020-03391-4},
	abstract = {Vapor grown carbon nanofiber (CNF) based ink dispersions were used to dip-coat woven cotton fabrics with different constructional parameters, and their thermoelectric (TE) properties studied at room temperature. Unlike the positive thermoelectric power (TEP) observed in TE textile fabrics produced with similar carbon-based nanostructures, the CNF-based cotton fabrics showed negative TEP, caused by the compensated semimetal character of the CNFs and the highly graphitic nature of their outer layers, which hinders the p-type doping with oxygen groups onto them. A dependence of the electrical conductivity (σ) and TEP as a function of the woven cotton fabric was also observed. The cotton fabric with the largest linear density (tex) showed the best performance with negative TEP values around − 8 μV K−1, a power factor of 1.65 × 10−3 μW m−1 K−2, and a figure of merit of 1.14 × 10−6. Moreover, the possibility of a slight e− charge transfer or n-doping from the cellulose onto the most external CNF graphitic shells was also analysed by computer modelling. This study presents n-type carbon-based TE textile fabrics produced easily and without any functionalization processes to prevent the inherent doping with oxygen, which causes the typical p-type character found in most carbon-based TE materials.},
	language = {en},
	number = {15},
	urldate = {2020-10-14},
	journal = {Cellulose},
	author = {Paleo, A. J. and Vieira, E. M. F. and Wan, K. and Bondarchuk, O. and Cerqueira, M. F. and Bilotti, E. and Melle-Franco, M. and Rocha, A. M.},
	month = oct,
	year = {2020},
	pages = {9091--9104},
	file = {Springer Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\D8359UZZ\\Paleo et al. - 2020 - Vapor grown carbon nanofiber based cotton fabrics .pdf:application/pdf},
}

@article{melle-franco_when_2017,
	title = {When 1 + 1 is odd},
	volume = {12},
	copyright = {2017 Nature Publishing Group, a division of Macmillan Publishers Limited. All Rights Reserved.},
	issn = {1748-3395},
	url = {https://www.nature.com/articles/nnano.2017.9},
	doi = {10.1038/nnano.2017.9},
	abstract = {Triangulene, an elusive open-shell magnetic molecule, is synthesized and characterized by electron microscopy.},
	language = {en},
	number = {4},
	urldate = {2020-08-14},
	journal = {Nature Nanotechnology},
	author = {Melle-Franco, Manuel},
	month = apr,
	year = {2017},
	note = {Number: 4
Publisher: Nature Publishing Group},
	pages = {292--293},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\CQNMCV7Q\\nnano.2017.html:text/html},
}

@article{villalva_quasi-barrierless_2020,
	title = {Quasi-{Barrierless} {Submolecular} {Motion} in {Mechanically} {Interlocked} {Carbon} {Nanotubes}},
	volume = {124},
	issn = {1932-7447},
	url = {https://doi.org/10.1021/acs.jpcc.0c03502},
	doi = {10.1021/acs.jpcc.0c03502},
	abstract = {The motion of molecular fragments in close contact with atomically flat surfaces is still not fully understood. Does a more favorable interaction imply a larger barrier toward motion even if there are no obvious minima? Here, we use mechanically interlocked rotaxane-type derivatives (MINTs) of single-walled carbon nanotubes (SWNTs) featuring four different types of macrocycles with significantly different affinities for the SWNT thread as models to study this problem. Using molecular dynamics, we find that there is no direct correlation between the interaction energy of the macrocycle with the SWNT and its ability to move along or around it. Density functional tight-binding calculations reveal small ({\textless}2.5 kcal·mol–1) activation barriers, the height of which correlates with the commensurability of the aromatic moieties in the macrocycle with the SWNT. Our results show that macrocycles in MINTs rotate and translate freely around and along SWNTs at room temperature, with an energetic cost lower than that for the rotation around the C–C bond in ethane.},
	number = {28},
	urldate = {2020-08-14},
	journal = {J. Phys. Chem. C},
	author = {Villalva, Julia and Nieto-Ortega, Belén and Melle-Franco, Manuel and Pérez, Emilio M.},
	month = jul,
	year = {2020},
	note = {Publisher: American Chemical Society},
	pages = {15541--15546},
}

@article{santos_novel_2020,
	title = {Novel hybrids based on graphene quantum dots covalently linked to glycol corroles for multiphoton bioimaging},
	volume = {166},
	issn = {0008-6223},
	url = {http://www.sciencedirect.com/science/article/pii/S0008622320303353},
	doi = {10.1016/j.carbon.2020.04.012},
	abstract = {Graphene quantum dots (GQDs) possess excellent optical properties, high photostability, aqueous solubility and bio-compatibility. The presence of carboxyl and hydroxyl groups on GQDs surface and edges provides an excellent opportunity to explore them as anchoring units for covalent functionalization. In addition, the nonlinear optical response of GQDs allows the development of optical sensors operating in biological media. To evaluate the possibility of using GQDs to introduce a hydrophobic sensing unit inside animal cells and to add a nonlinear response to the sensing unit we prepared a novel hybrid based on GQDs covalently linked to corrole units bearing a glycol branch. Covalent functionalization was supported by X-ray photoelectron spectroscopy (XPS), Raman and Fourier transform infrared (FTIR) spectroscopy. Both the height and the diameter of the hybrid showed distributions peaking below 4 nm. The UV–vis absorption and emission spectra of the hybrids were additive with respect to that of the GQDs and the corrole. Insights about the most stable conformation of the corrole with respect to the GQDs core was provided by in silico studies using a model structure. The internalization and distribution of the hybrids in live animal cells was evaluated in human breast adenbocarcinoma cell line (MCF-7 cells) using confocal and multiphoton microscopy. Notably, multiphoton microscopy allowed for image collection using nonlinear excitation in the near-infrared and emission in the red part of the visible spectra.},
	language = {en},
	urldate = {2020-08-14},
	journal = {Carbon},
	author = {Santos, Carla I. M. and Rodríguez-Pérez, Laura and Gonçalves, Gil and Pinto, Sandra N. and Melle-Franco, Manuel and Marques, Paula A. A. P. and Faustino, M. Amparo F. and Herranz, M. Ángeles and Martin, Nazario and Neves, M. Graça P. M. S. and Martinho, José M. G. and Maçôas, Ermelinda M. S.},
	month = sep,
	year = {2020},
	pages = {164--174},
	file = {ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\BSHW29H6\\S0008622320303353.html:text/html},
}

@article{martinez_dibenzoanthradiquinone_2020,
	title = {Dibenzoanthradiquinone {Building} {Blocks} for the {Synthesis} of {Nitrogenated} {Polycyclic} {Aromatic} {Hydrocarbons}},
	volume = {22},
	issn = {1523-7060},
	url = {https://doi.org/10.1021/acs.orglett.0c01536},
	doi = {10.1021/acs.orglett.0c01536},
	abstract = {A straightforward method for the synthesis of two dibenzo[a,h]anthracene-5,6,12,13-diquinone building blocks is reported. To showcase their usefulness, a series of dibenzo[a,h]anthracene nitrogenated derivatives have been synthesized that show different optoelectronic, redox, and charge transport properties, illustrating their potential as organic semiconductors.},
	number = {12},
	urldate = {2020-08-14},
	journal = {Org. Lett.},
	author = {Martínez, Jose I. and Mora-Fuentes, Juan P. and Carini, Marco and Saeki, Akinori and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = jun,
	year = {2020},
	note = {Publisher: American Chemical Society},
	pages = {4737--4741},
}

@article{piovesana_carbon_2020,
	title = {Carbon nanostructure morphology templates nanocomposites for phosphoproteomics},
	volume = {13},
	issn = {1998-0000},
	url = {https://doi.org/10.1007/s12274-020-2620-4},
	doi = {10.1007/s12274-020-2620-4},
	abstract = {Protein and peptide phosphorylation regulate numerous pathological processes, however, their characterization is challenging due to their low abundance and transient nature. Therefore, nanomaterials are being developed to address this demanding task. In particular, carbon nanostructures are attracting interest as scaffolds for functional nanocomposites, yet only isolated studies exist on the topic, and little is known on the effect of nanocarbon morphology on templating nanocomposites. In this work, we compared oxidized carbon nanotubes, graphene oxide, oxidized carbon nanohorns and oxidized graphitized carbon black, as scaffolds for magnetized nanocomposites. The nanomaterials were extensively characterized with experimental and in silico techniques. Next, they were applied to phosphopeptide enrichment from cancer cell lysates for NanoHPLC-MS/MS, with selectivity as high as nearly 90\% and several-thousand identification hits. Overall, new insights emerged for the understanding and the design of nanocomposites for phosphoproteomics.},
	language = {en},
	number = {2},
	urldate = {2020-04-25},
	journal = {Nano Res.},
	author = {Piovesana, Susy and Iglesias, Daniel and Melle-Franco, Manuel and Kralj, Slavo and Cavaliere, Chiara and Melchionna, Michele and Laganà, Aldo and Capriotti, Anna L. and Marchesan, Silvia},
	month = feb,
	year = {2020},
	pages = {380--388},
	file = {Springer Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\VXXYJ47U\\Piovesana et al. - 2020 - Carbon nanostructure morphology templates nanocomp.pdf:application/pdf},
}

@article{bernardo_different_2020,
	title = {Different agglomeration properties of {PC} 61 {BM} and {PC} 71 {BM} in photovoltaic inks – a spin-echo {SANS} study},
	volume = {10},
	url = {https://pubs.rsc.org/en/content/articlelanding/2020/ra/c9ra08019h},
	doi = {10.1039/C9RA08019H},
	language = {en},
	number = {8},
	urldate = {2020-04-25},
	journal = {RSC Advances},
	author = {Bernardo, Gabriel and Melle-Franco, Manuel and L. Washington, Adam and M. Dalgliesh, Robert and Li, Fankang and Mendes, Adélio and R. Parnell, Steven},
	year = {2020},
	note = {Publisher: Royal Society of Chemistry},
	pages = {4512--4520},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\EV2JW78G\\Bernardo et al. - 2020 - Different agglomeration properties of PC 61 BM and.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\N3Z2BRKM\\c9ra08019h.html:text/html},
}

@article{gaspar_thiophene-_2020,
	title = {Thiophene- and {Carbazole}-{Substituted} {N}-{Methyl}-{Fulleropyrrolidine} {Acceptors} in {PffBT4T}-{2OD} {Based} {Solar} {Cells}},
	volume = {13},
	copyright = {http://creativecommons.org/licenses/by/3.0/},
	url = {https://www.mdpi.com/1996-1944/13/6/1267},
	doi = {10.3390/ma13061267},
	abstract = {The impact of fullerene side chain functionalization with thiophene and carbazole groups on the device properties of bulk-heterojunction polymer:fullerene solar cells is discussed through a systematic investigation of material blends consisting of the conjugated polymer poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3‴-di(2-octyldodecyl)-2,2\′;5\′,2\″;5\″,2‴-quaterthiophen-5,5‴-diyl)] (PffBT4T-2OD) as donor and C60 or C70 fulleropyrrolidines as acceptors. The photovoltaic performance clearly depended on the molecular structure of the fulleropyrrolidine substituents although no direct correlation with the surface morphology of the photoactive layer, as determined by atomic force microscopy, could be established. Although some fulleropyrrolidines possess favorable lowest unoccupied molecular orbital levels, when compared to the standard PC71BM, they originated OPV cells with inferior efficiencies than PC71BM-based reference cells. Fulleropyrrolidines based on C60 produced, in general, better devices than those based on C70, and we attribute this observation to the detrimental effect of the structural and energetic disorder that is present in the regioisomer mixtures of C70-based fullerenes, but absent in the C60-based fullerenes. These results provide new additional knowledge on the effect of the fullerene functionalization on the efficiency of organic solar cells.},
	language = {en},
	number = {6},
	urldate = {2020-04-25},
	journal = {Materials},
	author = {Gaspar, Hugo and Figueira, Flávio and Strutyński, Karol and Melle-Franco, Manuel and Ivanou, Dzmitry and Tomé, João P. C. and Pereira, Carlos M. and Pereira, Luiz and Mendes, Adélio and Viana, Júlio C. and Bernardo, Gabriel},
	month = jan,
	year = {2020},
	note = {Number: 6
Publisher: Multidisciplinary Digital Publishing Institute},
	keywords = {C$_{\textrm{70}}$ mono-adducts, fulleropyrrolidine acceptors, polymer solar cells, regioisomers, stereoisomers},
	pages = {1267},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\ARKGAKV4\\Gaspar et al. - 2020 - Thiophene- and Carbazole-Substituted N-Methyl-Full.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\YR2HH4DL\\1267.html:text/html},
}

@article{martins_enhanced_2020,
	title = {Enhanced {Photocatalytic} {Activity} of {Au}/{TiO2} {Nanoparticles} against {Ciprofloxacin}},
	volume = {10},
	copyright = {http://creativecommons.org/licenses/by/3.0/},
	url = {https://www.mdpi.com/2073-4344/10/2/234},
	doi = {10.3390/catal10020234},
	abstract = {In the last decades, photocatalysis has arisen as a solution to degrade emerging pollutants such as antibiotics. However, the reduced photoactivation of TiO2 under visible radiation constitutes a major drawback because 95\% of sunlight radiation is not being used in this process. Thus, it is critical to modify TiO2 nanoparticles to improve the ability to absorb visible radiation from sunlight. This work reports on the synthesis of TiO2 nanoparticles decorated with gold (Au) nanoparticles by deposition-precipitation method for enhanced photocatalytic activity. The produced nanocomposites absorb 40\% to 55\% more radiation in the visible range than pristine TiO2, the best results being obtained for the synthesis performed at 25 \°C and with Au loading of 0.05 to 0.1 wt. \%. Experimental tests yielded a higher photocatalytic degradation of 91\% and 49\% of ciprofloxacin (5 mg/L) under UV and visible radiation, correspondingly. Computational modeling supports the experimental results, showing the ability of Au to bind TiO2 anatase surfaces, the relevant role of Au transferring electrons, and the high affinity of ciprofloxacin to both Au and TiO2 surfaces. Hence, the present work represents a reliable approach to produce efficient photocatalytic materials and an overall contribution in the development of high-performance Au/TiO2 photocatalytic nanostructures through the optimization of the synthesis parameters, photocatalytic conditions, and computational modeling.},
	language = {en},
	number = {2},
	urldate = {2020-04-25},
	journal = {Catalysts},
	author = {Martins, Pedro and Kappert, Sandro and Nga Le, Hoai and Sebastian, Victor and Kühn, Klaus and Alves, Madalena and Pereira, Luciana and Cuniberti, Gianaurelio and Melle-Franco, Manuel and Lanceros-Méndez, Senentxu},
	month = feb,
	year = {2020},
	note = {Number: 2
Publisher: Multidisciplinary Digital Publishing Institute},
	keywords = {antibiotics, Au-TiO$_{\textrm{2}}$, emergent contaminants, GFN-xTB, nanocatalyst, photocatalysis},
	pages = {234},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\X2RIYLVD\\Martins et al. - 2020 - Enhanced Photocatalytic Activity of AuTiO2 Nanopa.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\YCSQ9K5Q\\234.html:text/html},
}

@article{chen_sterically_2020,
	title = {A {Sterically} {Congested} {Nitrogenated} {Benzodipentaphene} with a {Double} π-{Expanded} {Helicene} {Structure}},
	issn = {1523-7060},
	url = {https://doi.org/10.1021/acs.orglett.0c01202},
	doi = {10.1021/acs.orglett.0c01202},
	abstract = {Herein, we describe a series of three sterically congested nitrogenated benzodipentaphenes, one of which shows a highly distorted aromatic backbone with an unprecedented double π-expanded helicene structure.},
	urldate = {2020-04-25},
	journal = {Org. Lett.},
	author = {Chen, Fengkun and Gu, Wenting and Saeki, Akinori and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = apr,
	year = {2020},
	note = {Publisher: American Chemical Society},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\RNPITHZ3\\acs.orglett.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\TF9NRTKF\\Chen et al. - 2020 - A Sterically Congested Nitrogenated Benzodipentaph.pdf:application/pdf},
}

@article{morafuentes_singlet_2020,
	title = {Singlet {Fission} in {Pyrene}-{Fused} {Azaacene} {Dimers}},
	volume = {132},
	copyright = {© 2020 Wiley‐VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3757},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201911529},
	doi = {10.1002/ange.201911529},
	abstract = {Singlet fission has emerged as a promising strategy to avoid the loss of extra energy through thermalization in solar cells. A family of dimers consisting of nitrogen-doped pyrene-fused acenes that undergo singlet fission with triplet quantum yields as high as 125 \% are presented. They provide new perspectives for nitrogenated polycyclic aromatic hydrocarbons and for the design of new materials for singlet fission.},
	language = {en},
	number = {3},
	urldate = {2020-01-23},
	journal = {Angewandte Chemie},
	author = {Mora‐Fuentes, Juan P. and Papadopoulos, Ilias and Thiel, Dominik and Álvarez‐Boto, Roberto and Cortizo‐Lacalle, Diego and Clark, Timothy and Melle‐Franco, Manuel and Guldi, Dirk M. and Mateo‐Alonso, Aurelio},
	year = {2020},
	keywords = {Polycyclische Aromatische Kohlenwasserstoffe, Pyren-anellierte Azaacene, Singulettspaltung, Stickstoffdotierung, Tetracen},
	pages = {1129--1133},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\E5PD2G34\\ange.html:text/html},
}

@article{melle-franco_bow_2020,
	title = {Bow in awe to the new nanographene},
	volume = {15},
	copyright = {2019 Springer Nature Limited},
	issn = {1748-3395},
	url = {https://www.nature.com/articles/s41565-019-0601-0},
	doi = {10.1038/s41565-019-0601-0},
	abstract = {The elusive Clar goblet, a magnetic, bowtie shaped nanographene is now synthesized and its peculiar magnetic ground state is characterized.},
	language = {en},
	number = {1},
	urldate = {2020-01-23},
	journal = {Nat. Nanotechnol.},
	author = {Melle-Franco, Manuel},
	month = jan,
	year = {2020},
	pages = {8--9},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\L8H9YIBN\\s41565-019-0601-0.html:text/html},
}

@article{khamatgalimov_ythrene:_2019,
	title = {Ythrene: {From} the {Real} {Radical} {Fullerene} {Substructure} to {Hypothetical} (yet?) {Radical} {Molecules}},
	volume = {123},
	issn = {1932-7447},
	shorttitle = {Ythrene},
	url = {https://doi.org/10.1021/acs.jpcc.8b10526},
	doi = {10.1021/acs.jpcc.8b10526},
	abstract = {Among higher fullerenes that obey the isolated pentagon rule (IPR), there is an appreciable share of fullerenes with open electron shells. For a long time, this rule was used as a criterion for fullerene stability. Notwithstanding the IPR, fullerene radicals are unstable as pristine fullerenes but may be stabilized as their derivatives. Mainly, the molecules of such fullerenes contain phenalenyl-radical substructures. Here, for the first time, we found and theoretically investigated a new radical substructure of fullerene molecules of IPR isomer 7 (C3v) of C82 that bears two unpaired electrons and of IPR isomer 822 (D3d) of C104 with two equivalent substructures (four unpaired electrons). The fullerenes were obtained, and their molecular structures reliably characterized experimentally as endohedral derivatives. According to our computations, two hypothetical polyaromatic radical molecules C34H18 and C34H12, which are the models of the fullerene substructure, have the same open-shell triplet ground states. Peculiarities of distribution of spin densities of radical substructures are disclosed.},
	number = {3},
	urldate = {2019-12-22},
	journal = {J. Phys. Chem. C},
	author = {Khamatgalimov, Ayrat R. and Melle-Franco, Manuel and Gaynullina, Alsu A. and Kovalenko, Valeri I.},
	month = jan,
	year = {2019},
	pages = {1954--1959},
}

@article{gozalvez_charge_2019,
	title = {Charge transport modulation in pseudorotaxane {1D} stacks of acene and azaacene derivatives},
	volume = {10},
	issn = {2041-6539},
	url = {https://pubs.rsc.org/en/content/articlelanding/2019/sc/c8sc04845b},
	doi = {10.1039/C8SC04845B},
	abstract = {Acenes have received a lot of attention because of their inherent and tunable absorbing, emissive, and charge transport properties for electronic, photovoltaic, and singlet fission applications, among others. Such properties are directly governed by molecular packing, and therefore, controlling their arrangement in the solid state is of utmost importance in order to increase their performance. Herein, we describe a new solid-state ordering strategy that allows obtaining 1D mixed π-stacks of acene and azaacene derivatives. In addition, we illustrate that charge transport can be modulated by the electronic nature of the encapsulated phenazine, opening new perspectives in the design, preparation and development of supramolecular organic semiconductors.},
	language = {en},
	number = {9},
	urldate = {2019-12-22},
	journal = {Chem. Sci.},
	author = {Gozalvez, Cristian and Zafra, Jose L. and Saeki, Akinori and Melle-Franco, Manuel and Casado, Juan and Mateo-Alonso, Aurelio},
	month = feb,
	year = {2019},
	pages = {2743--2749},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\LSIJR6FG\\Gozalvez et al. - 2019 - Charge transport modulation in pseudorotaxane 1D s.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\EVX3TIUN\\C8SC04845B.html:text/html},
}

@article{carini_wall-_2019,
	title = {Wall- and {Hybridisation}-{Selective} {Synthesis} of {Nitrogen}-{Doped} {Double}-{Walled} {Carbon} {Nanotubes}},
	volume = {58},
	copyright = {© 2019 Wiley‐VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3773},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201905559},
	doi = {10.1002/anie.201905559},
	abstract = {Controlled nitrogen-doping is a powerful methodology to modify the properties of carbon nanostructures and produce functional materials for electrocatalysis, energy conversion and storage, and sensing, among others. Herein, we report a wall- and hybridisation-selective synthetic methodology to produce double-walled carbon nanotubes with an inner tube doped exclusively with graphitic sp2-nitrogen atoms. Our measurements shed light on the fundamental properties of nitrogen-doped nanocarbons opening the door for developing their potential applications.},
	language = {en},
	number = {30},
	urldate = {2019-12-22},
	journal = {Angewandte Chemie International Edition},
	author = {Carini, Marco and Shi, Lei and Chamberlain, Thomas W. and Liu, Meng and Valenti, Giovanni and Melle‐Franco, Manuel and Paolucci, Francesco and Khlobystov, Andrei N. and Pichler, Thomas and Mateo‐Alonso, Aurelio},
	year = {2019},
	keywords = {carbon nanostructures, nanocarbons, carbon nanotubes, N-doping, wall-selectivity},
	pages = {10276--10280},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\XHESY2I3\\anie.html:text/html},
}

@article{carini_hooking_2019,
	title = {Hooking {Together} {Sigmoidal} {Monomers} into {Supramolecular} {Polymers}},
	volume = {131},
	copyright = {© 2019 Wiley‐VCH Verlag GmbH \& Co. KGaA, Weinheim},
	issn = {1521-3757},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.201910818},
	doi = {10.1002/ange.201910818},
	abstract = {Supramolecular polymers show great potential in the development of new materials because of their inherent recyclability and their self-healing and stimuli-responsive properties. Supramolecular conductive polymers are generally obtained by the assembly of individual aromatic molecules into columnar arrays that provide an optimal channel for electronic transport. A new approach is reported to prepare supramolecular polymers by hooking together sigmoidal monomers into 1D arrays of π-stacked anthracene and acridine units, which gives rise to micrometer-sized fibrils that show pseudoconductivities in line with other conducting materials. This approach paves the way for the design of new supramolecular polymers constituted by acene derivatives with enhanced excitonic and electronic transporting properties.},
	language = {en},
	number = {44},
	urldate = {2019-12-22},
	journal = {Angewandte Chemie},
	author = {Carini, Marco and Marongiu, Mauro and Strutyński, Karol and Saeki, Akinori and Melle‐Franco, Manuel and Mateo‐Alonso, Aurelio},
	year = {2019},
	keywords = {Acridin, Anthracen, Supramolekulare Polymere, Wasserstoffbrückenbindungen, π-Stapelung},
	pages = {15935--15939},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\B8RBCHAG\\ange.html:text/html},
}

@article{quilez-bermejo_towards_2019,
	title = {Towards understanding the active sites for the {ORR} in {N}-doped carbon materials through fine-tuning of nitrogen functionalities: an experimental and computational approach},
	volume = {7},
	issn = {2050-7496},
	shorttitle = {Towards understanding the active sites for the {ORR} in {N}-doped carbon materials through fine-tuning of nitrogen functionalities},
	url = {https://pubs.rsc.org/en/content/articlelanding/2019/ta/c9ta07932g},
	doi = {10.1039/C9TA07932G},
	abstract = {The design of advanced N-doped carbon materials towards oxygen reduction reaction (ORR) catalysis is only possible if the nature of the active sites is fully understood. There is an important piece of research seeking to overcome this challenge through experimental or theoretical results. However, the combination of both approaches is necessary to deepen the knowledge about this subject. This work presents excellent agreement between experimental results and computational models, which provides evidence of the nature of the most active sites in N-doped carbon materials. N-doped carbon materials have been experimentally obtained through double stage treatment of polyaniline in distinct atmospheres (both oxygen-containing and inert atmospheres) at different temperatures (800–1200 °C). According to temperature programmed desorption (TPD), Raman spectroscopy, N2-adsorption isotherms at −196 °C and X-ray photoelectron spectroscopy (XPS), this synthesis method results in the selective formation of nitrogen species, without significant changes in structural order or porosity. ORR catalytic tests evidence the highly efficient catalysis, with platinum-like performance in terms of the current density and onset potential, of N-doped carbon materials selectively containing graphitic-type nitrogen species. Computational chemistry, through DFT calculations, shows that edge-type graphitic nitrogen is more effective towards ORR catalysis than pyridinic, pyrrolic, pyridonic, oxidized and basal-type graphitic nitrogen species.},
	language = {en},
	number = {42},
	urldate = {2019-12-22},
	journal = {J. Mater. Chem. A},
	author = {Quílez-Bermejo, Javier and Melle-Franco, Manuel and San-Fabián, Emilio and Morallón, Emilia and Cazorla-Amorós, Diego},
	month = oct,
	year = {2019},
	pages = {24239--24250},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\VQ7HJQ6Y\\unauth.html:text/html},
}

@article{blanco-gomez_thinking_2019,
	title = {Thinking outside the “{Blue} {Box}”: from molecular to supramolecular {pH}-responsiveness},
	volume = {10},
	shorttitle = {Thinking outside the “{Blue} {Box}”},
	url = {https://pubs.rsc.org/en/content/articlelanding/2019/sc/c9sc04489b},
	doi = {10.1039/C9SC04489B},
	language = {en},
	number = {46},
	urldate = {2019-12-22},
	journal = {Chemical Science},
	author = {Blanco-Gómez, Arturo and Neira, Iago and L. Barriada, José and Melle-Franco, Manuel and Peinador, Carlos and D. García, Marcos},
	year = {2019},
	pages = {10680--10686},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\3C7FE3QI\\Blanco-Gómez et al. - 2019 - Thinking outside the “Blue Box” from molecular to.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\IXS562I9\\c9sc04489b.html:text/html},
}

@article{gaspar_pffbt4t-2od_2019,
	title = {{PffBT4T}-{2OD} {Based} {Solar} {Cells} with {Aryl}-{Substituted} {N}-{Methyl}-{Fulleropyrrolidine} {Acceptors}},
	volume = {12},
	copyright = {http://creativecommons.org/licenses/by/3.0/},
	url = {https://www.mdpi.com/1996-1944/12/24/4100},
	doi = {10.3390/ma12244100},
	abstract = {Novel C60 and C70 N-methyl-fulleropyrrolidine derivatives, containing both electron withdrawing and electron donating substituent groups, were synthesized by the well-known Prato reaction. The corresponding highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energy levels were determined by cyclic voltammetry, from the onset oxidation and reduction potentials, respectively. Some of the novel fullerenes have higher LUMO levels than the standards PC61BM and PC71BM. When tested in PffBT4T-2OD based polymer solar cells, with the standard architecture ITO/PEDOT:PSS/Active-Layer/Ca/Al, these fullerenes do not bring about any efficiency improvements compared to the standard PC71BM system, however they show how the electronic nature of the different substituents strongly affects the efficiency of the corresponding organic photovoltaic (OPV) devices. The functionalization of C70 yields a mixture of regioisomers and density functional theory (DFT) calculations show that these have systematically different electronic properties. This electronic inhomogeneity is likely responsible for the lower performance observed in devices containing C70 derivatives. These results help to understand how new fullerene acceptors can affect the performance of OPV devices.},
	language = {en},
	number = {24},
	urldate = {2019-12-22},
	journal = {Materials},
	author = {Gaspar, Hugo and Figueira, Flávio and Strutyński, Karol and Melle-Franco, Manuel and Ivanou, Dzmitry and Tomé, João P. C. and Pereira, Carlos M. and Pereira, Luiz and Mendes, Adélio and Viana, Júlio C. and Bernardo, Gabriel},
	month = jan,
	year = {2019},
	keywords = {fulleropyrrolidine acceptors, electron acceptors, fullerene derivatives, organic photovoltaics, regioisomers of C$_{\textrm{70}}$ mono-adducts},
	pages = {4100},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\L4YS289W\\Gaspar et al. - 2019 - PffBT4T-2OD Based Solar Cells with Aryl-Substitute.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\JZYUM8B5\\4100.html:text/html},
}

@article{silva_what_2019,
	title = {What a difference a methyl group makes – probing choline–urea molecular interactions through urea structure modification},
	volume = {21},
	issn = {1463-9084},
	url = {https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp03552d},
	doi = {10.1039/C9CP03552D},
	abstract = {There is a lack of fundamental knowledge on deep eutectic solvents, even for the most extensively studied mixtures, such as the mixture of cholinium chloride and urea, which prevents a judicious choice of components to prepare new solvents. The objective of this work is to study and understand the fundamental interactions between cholinium chloride and urea that lead to the experimentally observed melting temperature depression. To do so, the structure of urea was strategically and progressively modified, in order to block certain interaction centres, and the solid–liquid equilibrium data of each new binary system was experimentally measured. Using this approach, it was concluded that the most important interaction between cholinium chloride and urea occurs through hydrogen bonding between the chloride anion and the amine groups. Any blockage of these groups severely hampers the melting point depression effect. Raman spectroscopy and DFT calculations were utilized to study in more detail this hydrogen bonding and its nuances.},
	language = {en},
	number = {33},
	urldate = {2019-10-02},
	journal = {Phys. Chem. Chem. Phys.},
	author = {Silva, Liliana P. and Araújo, Catarina F. and Abranches, Dinis O. and Melle-Franco, Manuel and Martins, Mónia A. R. and Nolasco, Mariela M. and Ribeiro-Claro, Paulo J. A. and Pinho, Simão P. and Coutinho, João A. P.},
	month = aug,
	year = {2019},
	pages = {18278--18289},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\HKYNX236\\Silva et al. - 2019 - What a difference a methyl group makes – probing c.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\MA9M4IMB\\c9cp03552d.html:text/html},
}

@article{abranches_using_2019,
	title = {Using {COSMO}-{RS} to design choline chloride pharmaceutical eutectic solvents},
	volume = {497},
	issn = {0378-3812},
	url = {http://www.sciencedirect.com/science/article/pii/S0378381219302481},
	doi = {10.1016/j.fluid.2019.06.005},
	abstract = {Deep eutectic solvents (DES) present interesting properties, mostly connected to their solvation ability, and have been subject to much research in the recent past. Currently, the discovery of new eutectic solvents is accomplished by experimentally measuring the eutectic point of random systems, often using choline chloride as a hydrogen bond acceptor. In this work, the eutectic temperatures of new choline chloride-based eutectic systems were experimentally assessed. These data, along with other previously reported in the literature, were used to evaluate a method based on COSMO-RS to predict the eutectic temperature of choline-chloride based mixtures. The predictive methodology herein developed allows for the quick scanning of a large matrix of systems in order to identify those more promising to be in the liquid state at a given temperature. To validate this method, the eutectic temperature of pharmaceutical drug mixtures was predicted and, then, assessed experimentally, showing that COSMO-RS is useful in the design of liquid drug-based formulations.},
	urldate = {2019-10-02},
	journal = {Fluid Phase Equilibria},
	author = {Abranches, Dinis O. and Larriba, Marcos and Silva, Liliana P. and Melle-Franco, Manuel and Palomar, José F. and Pinho, Simão P. and Coutinho, João A. P.},
	month = oct,
	year = {2019},
	keywords = {COSMO-RS, Green solvents, Pharmaceuticals, Predictive model},
	pages = {71--78},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\NIA4R3E2\\Abranches et al. - 2019 - Using COSMO-RS to design choline chloride pharmace.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\IPWFC99A\\S0378381219302481.html:text/html},
}

@article{laranjeira_three-dimensional_2019,
	title = {Three-dimensional fcc {C60} polymer},
	volume = {4},
	issn = {2590-1508},
	url = {http://www.sciencedirect.com/science/article/pii/S259015081930050X},
	doi = {10.1016/j.mlblux.2019.100026},
	abstract = {A face-centered cubic (fcc) polymerized C60 phase has been synthesized at 9.5 GPa and 550 °C. The observed short lattice constant, 13.19 Å, indicates that a three-dimensional (3D) polymer with adjacent C60 molecules covalently bonded was obtained. Possible polymerized structures, with each molecule adopting one of the two standard orientations, have been investigated through density functional theory (DFT). It was found that intermolecular bonds, 56/56 2 + 2 cycloaddition, are formed between molecules with different orientations but no bonds are formed between molecules with the same orientation. The computed bulk moduli for these structures gave values ranging from 88 to 132 GPa. Although the distances between neighboring molecules and the volume per molecule from the models are close to the experimental values, the relaxed structures displayed symmetries lower than cubic, suggesting that the experimental fcc structure is likely disordered or frustrated.},
	urldate = {2019-10-02},
	journal = {Materials Letters: X},
	author = {Laranjeira, J. and Marques, L. and Melle-Franco, M. and Strutyński, K. and Mezouar, M. and Barroso, M.},
	month = dec,
	year = {2019},
	keywords = {DFT calculations, Fullerene polymers, Ordered binary-alloy structures, X-ray diffraction},
	pages = {100026},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\XH8K2R7S\\Laranjeira et al. - 2019 - Three-dimensional fcc C60 polymer.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\HH7AFCZP\\S259015081930050X.html:text/html},
}

@article{pozo_revisiting_2019,
	title = {Revisiting {Kekulene}: {Synthesis} and {Single}-{Molecule} {Imaging}},
	volume = {141},
	issn = {0002-7863},
	shorttitle = {Revisiting {Kekulene}},
	url = {https://doi.org/10.1021/jacs.9b07926},
	doi = {10.1021/jacs.9b07926},
	abstract = {Four decades after the first (and only) reported synthesis of kekulene, this emblematic cycloarene has been obtained again through an improved route involving the construction of a key synthetic intermediate, 5,6,8,9-tetrahydrobenzo[m]tetraphene, by means of a double Diels–Alder reaction between styrene and a versatile benzodiyne synthon. Ultra-high-resolution AFM imaging of single molecules of kekulene and computational calculations provide additional support for a molecular structure with a significant degree of bond localization in accordance with the resonance structure predicted by the Clar model.},
	number = {39},
	urldate = {2019-10-02},
	journal = {J. Am. Chem. Soc.},
	author = {Pozo, Iago and Majzik, Zsolt and Pavliček, Niko and Melle-Franco, Manuel and Guitián, Enrique and Peña, Diego and Gross, Leo and Pérez, Dolores},
	month = oct,
	year = {2019},
	pages = {15488--15493},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\J334R2W2\\jacs.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\D92WAJVP\\Pozo et al. - 2019 - Revisiting Kekulene Synthesis and Single-Molecule.pdf:application/pdf},
}

@article{ortiz_exchange_2019,
	title = {Exchange {Rules} for {Diradical} π-{Conjugated} {Hydrocarbons}},
	volume = {19},
	issn = {1530-6984},
	url = {https://doi.org/10.1021/acs.nanolett.9b01773},
	doi = {10.1021/acs.nanolett.9b01773},
	abstract = {A variety of planar π-conjugated hydrocarbons such as heptauthrene, Clar’s goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbitals. The resulting spin of the interacting ground state is often correctly anticipated as S = 1, extending the application of Hund’s rules to these systems, but this is not correct in some instances. Here we provide a set of rules to correctly predict the existence of zero mode states as well as the spin multiplicity of both the ground state and the low-lying excited states, together with their open- or closed-shell nature. This is accomplished using a combination of analytical arguments and configuration interaction calculations with a Hubbard model, both backed by quantum chemistry methods with a larger Gaussian basis set. Our results go beyond the well established Lieb’s theorem and Ovchinnikov’s rule, as we address the multiplicity and the open-/closed-shell nature of both ground and excited states.},
	number = {9},
	urldate = {2019-10-02},
	journal = {Nano Lett.},
	author = {Ortiz, Ricardo and Boto, Roberto A. and García-Martínez, Noel and Sancho-García, Juan C. and Melle-Franco, Manuel and Fernández-Rossier, Joaquı́n},
	month = sep,
	year = {2019},
	pages = {5991--5997},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\9G7JLYBL\\acs.nanolett.html:text/html},
}

@article{i.sanchez_canonical_2019,
	title = {Canonical {DNA} minor groove insertion of bisbenzamidine–{Ru}( ii ) complexes with chiral selectivity},
	volume = {10},
	url = {https://pubs.rsc.org/en/content/articlelanding/2019/sc/c9sc03053k},
	doi = {10.1039/C9SC03053K},
	language = {en},
	number = {37},
	urldate = {2019-10-02},
	journal = {Chemical Science},
	author = {I. Sánchez, Mateo and Rama, Gustavo and Calo-Lapido, Renata and Ucar, Kübra and Lincoln, Per and Vázquez López, Miguel and Melle-Franco, Manuel and L. Mascareñas, José and Eugenio Vázquez, M.},
	year = {2019},
	pages = {8668--8674},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\B9G295RW\\I. Sánchez et al. - 2019 - Canonical DNA minor groove insertion of bisbenzami.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\WBNQ2ZXY\\c9sc03053k.html:text/html},
}

@article{martinez-abadia_wavy_2019,
	title = {A {Wavy} {Two}-{Dimensional} {Covalent} {Organic} {Framework} from {Core}-{Twisted} {Polycyclic} {Aromatic} {Hydrocarbons}},
	volume = {141},
	issn = {0002-7863},
	url = {https://doi.org/10.1021/jacs.9b07383},
	doi = {10.1021/jacs.9b07383},
	abstract = {A high degree of crystallinity is an essential aspect in two-dimensional covalent organic frameworks, as many properties depend strongly on the structural arrangement of the different layers and their constituents. We introduce herein a new design strategy based on core-twisted polycyclic aromatic hydrocarbon as rigid nodes that give rise to a two-dimensional covalent organic framework with a wavy honeycomb (chairlike) lattice. The concave–convex self-complementarity of the wavy two-dimensional lattice guides the stacking of framework layers into a highly stable and ordered covalent organic framework that allows a full 3D analysis by transmission electron microscopy revealing its chairlike honeycomb facets and aligned mesoporous channels. Remarkably, the waviness of the framework does not disrupt the interlayer π–π stacking that shows charge transporting properties similar to those of planar covalent organic frameworks. The implementation of core-twisted aromatics as building blocks for covalent organic frameworks brings new possibilities in the design of highly ordered organic materials.},
	number = {36},
	urldate = {2019-10-02},
	journal = {J. Am. Chem. Soc.},
	author = {Martínez-Abadía, Marta and Stoppiello, Craig T. and Strutynski, Karol and Lerma-Berlanga, Belén and Martí-Gastaldo, Carlos and Saeki, Akinori and Melle-Franco, Manuel and Khlobystov, Andrei N. and Mateo-Alonso, Aurelio},
	month = sep,
	year = {2019},
	pages = {14403--14410},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\6HM3W32Y\\jacs.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\V8IVKF62\\Martínez-Abadía et al. - 2019 - A Wavy Two-Dimensional Covalent Organic Framework .pdf:application/pdf},
}

@article{mora-fuentes_partially-planarised_2019,
	title = {A partially-planarised hole-transporting quart-p-phenylene for perovskite solar cells},
	volume = {7},
	issn = {2050-7534},
	url = {https://pubs.rsc.org/en/content/articlelanding/2019/tc/c9tc01076a},
	doi = {10.1039/C9TC01076A},
	abstract = {Herein, we describe the synthesis of a hole transporting material based on a partially planarised quart-p-phenylene core incorporating tetraketal and diphenylamine substituents that show optimal energy levels and solubility for perovskite solar cell applications. The triple-cation perovskite devices incorporating such quart-p-phenylene derivatives show power-conversion efficiencies, short circuit currents, open circuit voltages, and fill factors that are comparable to those of spiro-OMeTAD.},
	language = {en},
	number = {15},
	urldate = {2019-05-17},
	journal = {J. Mater. Chem. C},
	author = {Mora-Fuentes, Juan P. and Cortizo-Lacalle, Diego and Collavini, Silvia and Strutyński, Karol and Tress, Wolfgang R. and Saliba, Michael and Zakeeruddin, Shaik M. and Kosta, Ivet and Melle-Franco, Manuel and Grätzel, Michael and Delgado, Juan Luis and Mateo-Alonso, Aurelio},
	month = apr,
	year = {2019},
	pages = {4332--4335},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\CMV4DDBB\\unauth.html:text/html},
}

@article{martinez-abadia_isolation_2019,
	title = {Isolation and {Characterization} of the {Unexpected} 1-n-{Octyloxyperopyrene}: {A} {Solution}-{Processable} p-{Type} {Organic} {Semiconductor}},
	volume = {84},
	issn = {0022-3263},
	shorttitle = {Isolation and {Characterization} of the {Unexpected} 1-n-{Octyloxyperopyrene}},
	url = {https://doi.org/10.1021/acs.joc.8b03207},
	doi = {10.1021/acs.joc.8b03207},
	abstract = {The synthesis and optical, electrochemical, thermal, and electrical characterization of a new and unexpected 1-n-octyloxyperopyrene is reported. The structure of 1-n-octyloxyperopyrene has been unambiguously established by single-crystal X-ray diffraction. The solubility of this polycyclic aromatic hydrocarbon, endowed by the alkoxy substituent, allows the fabrication of thin-film field-effect transistors by liquid deposition methods. These devices show hole mobilities up to 1.61 × 10–3 cm2 V–1 s–1.},
	number = {6},
	urldate = {2019-05-17},
	journal = {J. Org. Chem.},
	author = {Martínez-Abadía, Marta and Antonicelli, Gabriella and Saeki, Akinori and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	month = mar,
	year = {2019},
	pages = {3270--3274},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\PZKAUEEB\\acs.joc.html:text/html},
}

@article{de_bolos_crystalline_2022,
	title = {A {Crystalline} {1D} {Dynamic} {Covalent} {Polymer}},
	volume = {144},
	issn = {0002-7863},
	url = {https://doi.org/10.1021/jacs.2c06446},
	doi = {10.1021/jacs.2c06446},
	abstract = {The synthesis of crystalline one-dimensional polymers provides a fundamental understanding about the structure–property relationship in polymeric materials and allows the preparation of materials with enhanced thermal, mechanical, and conducting properties. However, the synthesis of crystalline one-dimensional polymers remains a challenge because polymers tend to adopt amorphous or semicrystalline phases. Herein, we report the synthesis of a crystalline one-dimensional polymer in solution by dynamic covalent chemistry. The structure of the polymer has been unambiguously confirmed by microcrystal electron diffraction that together with charge transport studies and theoretical calculations show how the π-stacked chains of the polymer generate optimal channels for charge transport.},
	number = {34},
	urldate = {2022-09-23},
	journal = {J. Am. Chem. Soc.},
	author = {De Bolòs, Elisabet and Martínez-Abadía, Marta and Hernández-Culebras, Félix and Haymaker, Alison and Swain, Kyle and Strutyński, Karol and Weare, Benjamin L. and Castells-Gil, Javier and Padial, Natalia M. and Martí-Gastaldo, Carlos and Khlobystov, Andrei N. and Saeki, Akinori and Melle-Franco, Manuel and Nannenga, Brent L. and Mateo-Alonso, Aurelio},
	month = aug,
	year = {2022},
	note = {Publisher: American Chemical Society},
	pages = {15443--15450},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\LQ8SD93G\\jacs.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\3XTZKWUV\\De Bolòs et al. - 2022 - A Crystalline 1D Dynamic Covalent Polymer.pdf:application/pdf},
}

@article{milotti_unravelling_2022,
	title = {Unravelling the {Complete} {Raman} {Response} of {Graphene} {Nanoribbons} {Discerning} the {Signature} of {Edge} {Passivation}},
	volume = {6},
	issn = {2366-9608},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/smtd.202200110},
	doi = {10.1002/smtd.202200110},
	abstract = {Controlling the edge morphology and terminations of graphene nanoribbons (GNR) allows tailoring their electronic properties and boosts their application potential. One way of making such structures is encapsulating them inside single-walled carbon nanotubes. Despite the versatility of Raman spectroscopy to resolve strong spectral signals of these systems, discerning the response of long nanoribbons from that of any residual precursor remaining outside after synthesis has been so far elusive. Here, the terrylene dye is used as precursor to make long and ultra-narrow armchair-edged GNR inside nanotubes. The alignment and characteristic length of terrylene encapsulated parallel to the tube's axis facilitates the ribbon formation via polymerization, with high stability up to 750 °C when the hybrid system is kept in high vacuum. A high temperature annealing is used to remove the terrylene external molecules and a subtraction model based on the determination of a scaling factor related to the G-band response of the system is developed. This not only represents a critical step forward toward the analysis of the nanoribbon-nanotube system, but it is a study that enables unraveling the Raman signatures of the individual CH-modes (the signature of edge passivation) for GNR for the first time with unprecedented detail.},
	language = {en},
	number = {8},
	urldate = {2022-09-23},
	journal = {Small Methods},
	author = {Milotti, Valeria and Berkmann, Claudia and Laranjeira, Jorge and Cui, Weili and Cao, Kecheng and Zhang, Yifan and Kaiser, Ute and Yanagi, Kazuhiro and Melle-Franco, Manuel and Shi, Lei and Pichler, Thomas and Ayala, Paola},
	year = {2022},
	note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/smtd.202200110},
	keywords = {graphene nanoribbons, carbon nanotube hybrids, Raman spectroscopy, terrylene},
	pages = {2200110},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\2PA5R4TL\\Milotti et al. - 2022 - Unravelling the Complete Raman Response of Graphen.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\MIRTFGZ5\\smtd.html:text/html},
}

@article{paleo_thermoelectric_2022,
	title = {Thermoelectric {Properties} of {N}-{Type} {Poly} ({Ether} {Ether} {Ketone})/{Carbon} {Nanofiber} {Melt}-{Processed} {Composites}},
	volume = {14},
	copyright = {http://creativecommons.org/licenses/by/3.0/},
	issn = {2073-4360},
	url = {https://www.mdpi.com/2073-4360/14/22/4803},
	doi = {10.3390/polym14224803},
	abstract = {The thermoelectric properties, at temperatures from 30 °C to 100 °C, of melt-processed poly(ether ether ketone) (PEEK) composites prepared with 10 wt.\% of carbon nanofibers (CNFs) are discussed in this work. At 30 °C, the PEEK/CNF composites show an electrical conductivity (σ) of {\textasciitilde}27 S m−1 and a Seebeck coefficient (S) of −3.4 μV K−1, which means that their majority charge carriers are electrons. The origin of this negative Seebeck is deduced because of the impurities present in the as-received CNFs, which may cause sharply varying and localized states at approximately 0.086 eV above the Fermi energy level (EF) of CNFs. Moreover, the lower S, in absolute value, found in PEEK/CNF composites, when compared with the S of as-received CNFs (−5.3 μV K−1), is attributed to a slight electron withdrawing from the external layers of CNFs by the PEEK matrix. At temperatures from 30 °C to 100 °C, the σ (T) of PEEK/CNF composites, in contrast to the σ (T) of as-received CNFs, shows a negative temperature effect, understood through the 3D variable-range hopping (VRH) model, as a thermally activated hopping mechanism across a random network of potential wells. Moreover, their nonlinear S (T) follows the same behavior reported before for polypropylene composites melt-processed with similar CNFs at the same interval of temperatures.},
	language = {en},
	number = {22},
	urldate = {2023-02-03},
	journal = {Polymers},
	author = {Paleo, Antonio Jose and Krause, Beate and Soares, Delfim and Melle-Franco, Manuel and Muñoz, Enrique and Pötschke, Petra and Rocha, Ana Maria},
	month = jan,
	year = {2022},
	note = {Number: 22
Publisher: Multidisciplinary Digital Publishing Institute},
	keywords = {carbon nanofibers, conductive polymer composites, electronic doping, poly(ether ether ketone), Seebeck coefficient, variable-range hopping},
	pages = {4803},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\D48LLLYP\\Paleo et al. - 2022 - Thermoelectric Properties of N-Type Poly (Ether Et.pdf:application/pdf},
}

@article{bera_organic_2023,
	title = {An {Organic} {Molecular} {Nanobarrel} that {Hosts} and {Solubilizes} {C60}},
	volume = {62},
	issn = {1521-3773},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202216540},
	doi = {10.1002/anie.202216540},
	abstract = {Organic cages have gained increasing attention in recent years as molecular hosts and porous materials. Among these, barrel-shaped cages or molecular nanobarrels are promising systems to encapsulate large hosts as they possess windows of the same size as their internal cavity. However, these systems have received little attention and remain practically unexplored despite their potential. Herein, we report the design and synthesis of a new trigonal prismatic organic nanobarrel with two large triangular windows with a diameter of 12.7 Å optimal for the encapsulation of C60. Remarkably, this organic nanobarrel shows a high affinity for C60 in solvents in which C60 is virtually insoluble, providing stable solutions of C60.},
	language = {en},
	number = {5},
	urldate = {2023-02-03},
	journal = {Angewandte Chemie International Edition},
	author = {Bera, Saibal and Das, Satyajit and Melle-Franco, Manuel and Mateo-Alonso, Aurelio},
	year = {2023},
	note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202216540},
	keywords = {Fullerene, Dynamic Covalent Chemistry, Molecular Nanobarrels, Organic Cages, Supramolecular Chemistry},
	pages = {e202216540},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\EMYN4SNX\\Bera et al. - 2023 - An Organic Molecular Nanobarrel that Hosts and Sol.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\3GB8EUSS\\anie.html:text/html},
}

@article{oliveira_2d_2023,
	title = {{2D} {Layered} {Bimetallic} {Phosphorous} {Trisulfides} {MIMIIIP2S6} ({MI} = {Cu}, {Ag}; {MIII} = {Sc}, {V}, {Cr}, {In}) for {Electrochemical} {Energy} {Conversion}},
	volume = {n/a},
	issn = {2366-9608},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/smtd.202201358},
	doi = {10.1002/smtd.202201358},
	abstract = {Considerable improvements in the electrocatalytic activity of 2D metal phosphorous trichalcogenides (M2P2X6) have been achieved for water electrolysis, mostly with MII2[P2X6]4− as catalysts for hydrogen evolution reaction (HER). Herein, MIMIIIP2S6 (MI = Cu, Ag; MIII = Sc, V, Cr, In) are synthesized and tested for the first time as electrocatalysts in alkaline media, towards oxygen reduction reaction (ORR) and HER. AgScP2S6 follows a 4 e− pathway for the ORR at 0.74 V versus reversible hydrogen electrode; CuScP2S6 is active for HER, exhibiting an overpotential of 407 mV and a Tafel slope of 90 mV dec−1. Density functional theory models reveal that bulk AgScP2S6 and CuScP2S6 are both semiconductors with computed bandgaps of 2.42 and 2.23 eV, respectively and overall similar electronic properties. Besides composition, the largest difference in both materials is in their molecular structure, as Ag atoms sit at the midpoint of each layer alongside Sc atoms, while Cu atoms are raised to a similar height to S atoms, in the external segment of the 2D layers. This structural difference probably plays a fundamental role in the different catalytic performances of these materials. These findings show that MI(Cu, Ag) together with Sc(MIII) leads to promising achievements in MIMIIIP2S6 materials as electrocatalysts.},
	language = {en},
	number = {n/a},
	urldate = {2023-02-03},
	journal = {Small Methods},
	author = {Oliveira, Filipa M. and Paštika, Jan and Plutnarová, Iva and Mazánek, Vlastimil and Strutyński, Karol and Melle-Franco, Manuel and Sofer, Zdeněk and Gusmão, Rui},
	year = {2023},
	note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/smtd.202201358},
	keywords = {2D materials, hydrogen evolution reactions, metal phosphorous trichalcogenides, oxygen reduction reaction, water splitting reactions},
	pages = {2201358},
	file = {Snapshot:C\:\\Users\\manue\\Zotero\\storage\\LZWZX4KU\\smtd.html:text/html},
}

@article{roy_hydrogen-terminated_2023,
	title = {Hydrogen-{Terminated} {Two}-{Dimensional} {Germanane}/{Silicane} {Alloys} as {Self}-{Powered} {Photodetectors} and {Sensors}},
	issn = {1944-8244},
	url = {https://doi.org/10.1021/acsami.3c01971},
	doi = {10.1021/acsami.3c01971},
	abstract = {2D monoelemental materials, particularly germanene and silicene (the single layer of germanium and silicon), which are the base materials for modern electronic devices demonstrated tremendous attraction for their 2D layer structure along with the tuneable electronics and optical band gap. The major shortcoming of synthesized thermodynamically very unstable layered germanene and silicene with their inclination toward oxidation was overcome by topochemical deintercalation of a Zintl phase (CaGe2, CaGe1.5Si0.5, and CaGeSi) in a protic environment. The exfoliated Ge–H, Ge0.75Si0.25H, and Ge0.5Si0.5H were successfully synthesized and employed as the active layer for photoelectrochemical photodetectors, which showed broad response (420–940 nm), unprecedented responsivity, and detectivity on the order of 168 μA W–1 and 3.45 × 108 cm Hz1/2 W–1, respectively. The sensing capability of exfoliated germanane and silicane composites was explored using electrochemical impedance spectroscopy with ultrafast response and recovery time of less than 1 s. These positive findings serve as the application of exfoliated germanene and silicene composites and can pave a new path to practical applications in efficient future devices.},
	urldate = {2023-05-18},
	journal = {ACS Appl. Mater. Interfaces},
	author = {Roy, Pradip Kumar and Hartman, Tomáš and Šturala, Jiří and Luxa, Jan and Melle-Franco, Manuel and Sofer, Zdenek},
	month = may,
	year = {2023},
	note = {Publisher: American Chemical Society},
	file = {ACS Full Text Snapshot:C\:\\Users\\manue\\Zotero\\storage\\5X52PP46\\acsami.html:text/html;Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\J7AZUH23\\Roy et al. - 2023 - Hydrogen-Terminated Two-Dimensional GermananeSili.pdf:application/pdf},
}

@article{goncalves_lithium_2023,
	title = {Lithium halide filled carbon nanocapsules: {Paving} the way towards lithium neutron capture therapy ({LiNCT})},
	volume = {208},
	issn = {0008-6223},
	shorttitle = {Lithium halide filled carbon nanocapsules},
	url = {https://www.sciencedirect.com/science/article/pii/S0008622323001884},
	doi = {10.1016/j.carbon.2023.03.034},
	abstract = {Neutron capture therapy (NCT) is a form of radiotherapy that exploits the potential of some specific isotopes to capture thermal neutrons and subsequently yield high linear energy transfer (LET) particles, suitable for cancer treatment. Recently, relevant technological improvements have been made in terms of accelerators as suitable neutron sources for NCT at hospitals. However, low selective delivery of current drugs to cancer cells remains as the main challenge for successful clinical application of NCT. This work presents an innovative and previously unexplored approach for the design of nanotherapeutic NCT agents. Herein, a new concept based on carbon nanomaterials that seal 6Li active NCT nuclides is investigated. The 6Li active species are located in the inner cavity of the nanocarrier (carbon nanohorns or carbon nanotubes) and therefore, completely protected from the biological environment, avoiding toxicity and degradation. After encapsulation of the active cargo, the external surface of the nanocarrier is modified for improved biocompatibility. The developed 6Li-filled carbon nanohorns offered the possibility to explore 6Li compounds as active NCT agents by delivering therapeutic doses to cancer cells. We envisage that nanoencapsulation of 6Li can trigger the successful development and implementation of Lithium Neutron Cancer Therapy (LiNCT).},
	language = {en},
	urldate = {2023-05-27},
	journal = {Carbon},
	author = {Gonçalves, Gil and Sandoval, Stefania and Llenas, Marina and Ballesteros, Belén and Da Ros, Tatiana and Bortolussi, Silva and Cansolino, Laura and Ferrari, Cinzia and Postuma, Ian and Protti, Nicoletta and Melle-Franco, Manuel and Altieri, Saverio and Tobías-Rossell, Gerard},
	month = may,
	year = {2023},
	keywords = {6Li, Cancer, Carbon nanohorns, Enriched lithium, Lithium-6, Nanooncology, Radiotherapy, Short multiwall carbon nanotubes},
	pages = {148--159},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\JJ42IAMJ\\Gonçalves et al. - 2023 - Lithium halide filled carbon nanocapsules Paving .pdf:application/pdf},
}

@article{romero_one-step_2023,
	title = {One-step synthesis of magnetic covalent organic framework composite for the adsorption of marine toxin okadaic acid},
	volume = {25},
	issn = {1466-8033},
	url = {https://pubs.rsc.org/en/content/articlelanding/2023/ce/d3ce00178d},
	doi = {10.1039/D3CE00178D},
	abstract = {A one-step procedure is reported for the synthesis of a crystalline magnetic covalent organic framework (COF) composite. While pre-functionalization of the solid substrate with a building block prior to COF growth is typically required to obtain a crystalline COF composite, our approach uses a sub-stoichiometric amount of the diamino building block during the COF synthesis. This allows for the anchoring of the excess aldehyde on the dopamine-functionalized magnetic nanoparticles to promote COF growth, giving access to crystalline magnetic COF composite in only one step. No losses in crystallinity or surface area were observed as compared to bulk material. The COF composite was successfully applied for the removal of okadaic acid from synthetic seawater, where the composite material showed adsorption efficiency comparable to that found for the bulk COF. In addition, the material was recyclable during at least three consecutive cycles of adsorption/desorption using 2-propanol as desorption solvent, with merely minor losses in adsorption capacity. This work opens new avenues for synthesizing crystalline COF composites through shorter and easier routes, saving costs of sorbent preparation, and reinforces the great promise of COF composites for application in seawater biotoxin monitoring.},
	language = {en},
	number = {16},
	urldate = {2023-05-27},
	journal = {CrystEngComm},
	author = {Romero, Vanesa and Fernandes, Soraia P. S. and Gonçalves, Liliana P. L. and Oliveira, Orlando and Meledina, Maria and Strutyński, Karol and Melle-Franco, Manuel and Kolen'ko, Yury V. and Espiña, Begoña and Salonen, Laura M.},
	month = apr,
	year = {2023},
	note = {Publisher: The Royal Society of Chemistry},
	pages = {2456--2462},
	file = {Supplementary Information PDF:C\:\\Users\\manue\\Zotero\\storage\\C389FR4Y\\Romero et al. - 2023 - One-step synthesis of magnetic covalent organic fr.pdf:application/pdf},
}

@article{ribeiro_direct_2023,
	title = {Direct {C}−{H} {Arylation} of {Dithiophene}-{Tetrathiafulvalene}: {Tuneable} {Electronic} {Properties} and {2D} {Self}-{Assembled} {Molecular} {Networks} at the {Solid}/{Liquid} {Interface}**},
	volume = {n/a},
	issn = {1521-3765},
	shorttitle = {Direct {C}−{H} {Arylation} of {Dithiophene}-{Tetrathiafulvalene}},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.202300572},
	doi = {10.1002/chem.202300572},
	abstract = {Tetrathiafulvalene is among the best known building blocks in molecular electronics due to its outstanding electron-donating and redox properties. Among its derivatives, dithiophene-tetrathiafulvalene (DT-TTF) has attracted considerable interest in organic electronics, owing to its high field-effect mobility. Herein, we report the direct C−H arylation of DT-TTF to synthesise mono- and tetraarylated derivatives functionalised with electron-withdrawing and electron-donating groups in order to evaluate their influence on the electronic properties by cyclic voltammetry, UV-vis spectroscopy and theoretical calculations. Self-assembly of the DT-TTF-tetrabenzoic acid derivative was studied by using scanning tunnelling microscopy (STM) which revealed the formation of ordered, densely packed 2D hydrogen-bonded networks at the graphite/liquid interface. The tetrabenzoic acid derivative can attain a planar geometry on the graphite surface due to van der Waals interactions with the surface and H-bonding with neighbouring molecules. This study demonstrates a simple method for the synthesis of arylated DT-TTF derivatives towards the design and construction of novel π-extended electroactive frameworks.},
	language = {en},
	number = {n/a},
	urldate = {2023-05-27},
	journal = {Chemistry – A European Journal},
	author = {Ribeiro, Catarina and Valente, Gonçalo and Espinosa, Miguel and Silva, Rafaela A. L. and Belo, Dulce and Gil-Guerrero, Sara and Arisnabarreta, Nicolás and Mali, Kunal S. and De Feyter, Steven and Melle-Franco, Manuel and Souto, Manuel},
	year = {2023},
	note = {\_eprint: https://onlinelibrary.wiley.com/doi/pdf/10.1002/chem.202300572},
	keywords = {DFT calculations, cyclic voltammetry, dithiophene-tetrathiafulvalene, scanning tunnelling microscopy (STM), self-assembled molecular networks},
	pages = {e202300572},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\L3IZVYG5\\Ribeiro et al. - Direct C−H Arylation of Dithiophene-Tetrathiafulva.pdf:application/pdf;Snapshot:C\:\\Users\\manue\\Zotero\\storage\\Z9VPPNC3\\chem.html:text/html},
}

@article{vilaca_unveiling_2023,
	title = {Unveiling the {Role} of {Capping} {Groups} in {Naphthalene} {N}-{Capped} {Dehydrodipeptide} {Hydrogels}},
	volume = {9},
	copyright = {http://creativecommons.org/licenses/by/3.0/},
	issn = {2310-2861},
	url = {https://www.mdpi.com/2310-2861/9/6/464},
	doi = {10.3390/gels9060464},
	abstract = {Self-assembled peptide-based hydrogels are archetypical nanostructured materials with a plethora of foreseeable applications in nanomedicine and as biomaterials. N-protected di- and tri-peptides are effective minimalist (molecular) hydrogelators. Independent variation of the capping group, peptide sequence and side chain modifications allows a wide chemical space to be explored and hydrogel properties to be tuned. In this work, we report the synthesis of a focused library of dehydrodipeptides N-protected with 1-naphthoyl and 2-naphthylacetyl groups. The 2-naphthylacetyl group was extensively reported for preparation of peptide-based self-assembled hydrogels, whereas the 1-naphthaloyl group was largely overlooked, owing presumably to the lack of a methylene linker between the naphthalene aromatic ring and the peptide backbone. Interestingly, dehydrodipeptides N-capped with the 1-naphthyl moiety afford stronger gels, at lower concentrations, than the 2-naphthylacetyl-capped dehydrodipeptides. Fluorescence and circular dichroism spectroscopy showed that the self-assembly of the dehydrodipeptides is driven by intermolecular aromatic π–π stacking interactions. Molecular dynamics simulations revealed that the 1-naphthoyl group allows higher order aromatic π–π stacking of the peptide molecules than the 2-naphthylacetyl group, together with hydrogen bonding of the peptide scaffold. The nanostructure of the gel networks was studied by TEM and STEM microscopy and was found to correlate well with the elasticity of the gels. This study contributes to understanding the interplay between peptide and capping group structure on the formation of self-assembled low-molecular-weight peptide hydrogels. Moreover, the results presented here add the 1-naphthoyl group to the palette of capping groups available for the preparation of efficacious low-molecular-weight peptide-based hydrogels.},
	language = {en},
	number = {6},
	urldate = {2023-06-22},
	journal = {Gels},
	author = {Vilaça, Helena and Carvalho, André and Castro, Tarsila and Castanheira, Elisabete M. S. and Hilliou, Loic and Hamley, Ian and Melle-Franco, Manuel and Ferreira, Paula M. T. and Martins, José A.},
	month = jun,
	year = {2023},
	note = {Number: 6
Publisher: Multidisciplinary Digital Publishing Institute},
	keywords = {self-assembly, 1-naphthyl group, 2-naphthylacetyl group, dehydrodipeptide, hydrogel},
	pages = {464},
	file = {Full Text:C\:\\Users\\manue\\Zotero\\storage\\EEWFAQKL\\Vilaça et al. - 2023 - Unveiling the Role of Capping Groups in Naphthalen.pdf:application/pdf},
}

@article{castro_non-canonical_2023,
	title = {Non-{Canonical} {Amino} {Acids} as {Building} {Blocks} for {Peptidomimetics}: {Structure}, {Function}, and {Applications}},
	volume = {13},
	copyright = {http://creativecommons.org/licenses/by/3.0/},
	issn = {2218-273X},
	shorttitle = {Non-{Canonical} {Amino} {Acids} as {Building} {Blocks} for {Peptidomimetics}},
	url = {https://www.mdpi.com/2218-273X/13/6/981},
	doi = {10.3390/biom13060981},
	abstract = {This review provides a fresh overview of non-canonical amino acids and their applications in the design of peptidomimetics. Non-canonical amino acids appear widely distributed in nature and are known to enhance the stability of specific secondary structures and/or biological function. Contrary to the ubiquitous DNA-encoded amino acids, the structure and function of these residues are not fully understood. Here, results from experimental and molecular modelling approaches are gathered to classify several classes of non-canonical amino acids according to their ability to induce specific secondary structures yielding different biological functions and improved stability. Regarding side-chain modifications, symmetrical and asymmetrical α,α-dialkyl glycines, Cα to Cα cyclized amino acids, proline analogues, β-substituted amino acids, and α,β-dehydro amino acids are some of the non-canonical representatives addressed. Backbone modifications were also examined, especially those that result in retro-inverso peptidomimetics and depsipeptides. All this knowledge has an important application in the field of peptidomimetics, which is in continuous progress and promises to deliver new biologically active molecules and new materials in the near future.},
	language = {en},
	number = {6},
	urldate = {2023-06-22},
	journal = {Biomolecules},
	author = {Castro, Tarsila G. and Melle-Franco, Manuel and Sousa, Cristina E. A. and Cavaco-Paulo, Artur and Marcos, João C.},
	month = jun,
	year = {2023},
	note = {Number: 6
Publisher: Multidisciplinary Digital Publishing Institute},
	keywords = {backbone modifications, foldamers, non-canonical amino acids, peptidomimetics, side-chain modifications, structure-function relationship},
	pages = {981},
	file = {Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\PX25PZ6R\\Castro et al. - 2023 - Non-Canonical Amino Acids as Building Blocks for P.pdf:application/pdf},
}

@article{laranjeira_c60c60_2023,
	title = {C60+{C60} molecular bonding revisited and expanded},
	volume = {213},
	issn = {0008-6223},
	url = {https://www.sciencedirect.com/science/article/pii/S0008622323004542},
	doi = {10.1016/j.carbon.2023.118209},
	abstract = {Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 ns of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to compute the reactivity of much smaller molecules. For completeness, this was supplemented by structures built by different geometric considerations. Also, spin-polarization was explicitly considered yielding 12 new bonding schemes with magnetic ground states. The results are comprehensively analyzed and discussed in the context of yet to be explained 3D fullerene structures and recent fullerene 2D systems.},
	language = {en},
	urldate = {2023-06-22},
	journal = {Carbon},
	author = {Laranjeira, Jorge and Strutyński, Karol and Marques, Leonel and Martínez-Núñez, Emilio and Melle-Franco, Manuel},
	month = sep,
	year = {2023},
	keywords = {DFT calculations, AutoMeKin, Fullerene dimers, HOMO-LUMO Gap},
	pages = {118209},
	file = {ScienceDirect Full Text PDF:C\:\\Users\\manue\\Zotero\\storage\\JAPPNQSM\\Laranjeira et al. - 2023 - C60+C60 molecular bonding revisited and expanded.pdf:application/pdf;ScienceDirect Snapshot:C\:\\Users\\manue\\Zotero\\storage\\6SDJITJA\\S0008622323004542.html:text/html},
}