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, distributed under GPL.
Ab initio circular dichroism with the Yambo code: applications to dipeptides
Molteni, Elena;Cappellini, Giancarlo;
2022-01-01
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, distributed under GPL.
File in questo prodotto:
| File | Dimensione | Formato | |
|---|---|---|---|
|
Molteni_2022_IOP_Conf._Ser.__Mater._Sci._Eng._1265_012005.pdf
accesso aperto
Tipologia:
versione editoriale (VoR)
Dimensione
1.01 MB
Formato
Adobe PDF
|
1.01 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
