Welcome to the repository for the paper "Illuminating the dark conformational space using dominant rotors”
This is a simple repository for the geometries (xyz files) from the paper "Illuminating the dark conformational space using dominant rotors."
For more informations, please read our paper in Nature Chemistry: doi: 10.1038/s41557-020-00620-y
- Geometry coordinates in .xyz format
- SI_data/DFT_results: coordinates of all DFT results.
• Corresponding author: Prof. Andrei Yudin andrei.yudin[at]utoronto.ca
• First author: Dr. Diego Diaz diego_diaz[at]fas.harvard.edu
• Computational chemistry author: Dr. Gabriel dos Passos Gomes gabriel.gomes[at]utoronto.ca