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arXiv · 2202.02079

Ab initio Circular Dichroism with the Yambo code: applications to dipeptides

Elena Molteni·Giancarlo Cappellini·Davide Sangalli
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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.

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Elena Molteni, Giancarlo Cappellini, Davide Sangalli. 2022-02-04. Ab initio Circular Dichroism with the Yambo code: applications to dipeptides. https://doi.org/10.1088/1757-899x/1265/1/012005

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