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, E.Primo
;Cappellini, G.;Sangalli, D.
Ultimo
Supervision
2022
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 | |
|---|---|---|---|
|
Molt2022_IOPConfSerMaterSciEng_1265_012005_dichroism_Elena.pdf
accesso aperto
Tipologia:
Versione Editoriale (PDF)
Licenza:
Creative commons
Dimensione
1.19 MB
Formato
Adobe PDF
|
1.19 MB | Adobe PDF | Visualizza/Apri |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
