Ab initio Circular Dichroism with the Yambo code: applications to dipeptides
Chemical Physics
2022-12-14 v1
Abstract
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routinely used to identify enantiomers. We present here a first principles implementation of CD with application to three cyclo-dipeptides. Our CD approach for molecules has been integrated in the 5.0 release of the Yambo code [1], distributed under GPL.
Keywords
Cite
@article{arxiv.2202.02079,
title = {Ab initio Circular Dichroism with the Yambo code: applications to dipeptides},
author = {Elena Molteni and Giancarlo Cappellini and Davide Sangalli},
journal= {arXiv preprint arXiv:2202.02079},
year = {2022}
}
Comments
9 pages, 5 figures