Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation

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 absorption and CD spectra within the Time-Dependent (TD) B3LYP approx...

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Bibliographic Details
Main Authors: Molteni, E., Mattioli, G., Sangalli, D.
Format: Article in Journal/Newspaper
Language:English
Published: Societa italiana di fisica 2022
Subjects:
530 Fisica
Orca
Online Access:http://eprints.bice.rm.cnr.it/22064/
http://eprints.bice.rm.cnr.it/22064/1/ncc12480.pdf
https://www.sif.it/riviste/sif/ncc/econtents/2022/045/06/article/18
id ftcnrroma:oai:eprints.bice.rm.cnr.it:22064
record_format openpolar
spelling ftcnrroma:oai:eprints.bice.rm.cnr.it:22064 2023-05-15T17:53:35+02:00 Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation Molteni, E. Mattioli, G. Sangalli, D. 2022 text http://eprints.bice.rm.cnr.it/22064/ http://eprints.bice.rm.cnr.it/22064/1/ncc12480.pdf https://www.sif.it/riviste/sif/ncc/econtents/2022/045/06/article/18 en eng Societa italiana di fisica http://eprints.bice.rm.cnr.it/22064/1/ncc12480.pdf Molteni, E. and Mattioli, G. and Sangalli, D. (2022) Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation. Il nuovo cimento C, 45 (6). pp. 1-4. ISSN 1826-9885 530 Fisica Article PeerReviewed 2022 ftcnrroma 2022-09-06T22:07:31Z 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 absorption and CD spectra within the Time-Dependent (TD) B3LYP approximation in c-GlyPhe, a cyclo-dipeptide containing an aromatic group. Results from codes in localized basis-set (Orca and MolGW) are carefully compared with the novel TDB3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set. Article in Journal/Newspaper Orca CNR Solar (Scientific Open-access Literature Archive and Repository - National Research Council)
institution Open Polar
collection CNR Solar (Scientific Open-access Literature Archive and Repository - National Research Council)
op_collection_id ftcnrroma
language English
topic 530 Fisica
spellingShingle 530 Fisica
Molteni, E.
Mattioli, G.
Sangalli, D.
Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
topic_facet 530 Fisica
description 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 absorption and CD spectra within the Time-Dependent (TD) B3LYP approximation in c-GlyPhe, a cyclo-dipeptide containing an aromatic group. Results from codes in localized basis-set (Orca and MolGW) are carefully compared with the novel TDB3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set.
format Article in Journal/Newspaper
author Molteni, E.
Mattioli, G.
Sangalli, D.
author_facet Molteni, E.
Mattioli, G.
Sangalli, D.
author_sort Molteni, E.
title Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
title_short Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
title_full Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
title_fullStr Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
title_full_unstemmed Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation
title_sort ab initio circular dichroism with the yambo code: beyond the independent particle approximation
publisher Societa italiana di fisica
publishDate 2022
url http://eprints.bice.rm.cnr.it/22064/
http://eprints.bice.rm.cnr.it/22064/1/ncc12480.pdf
https://www.sif.it/riviste/sif/ncc/econtents/2022/045/06/article/18
genre Orca
genre_facet Orca
op_relation http://eprints.bice.rm.cnr.it/22064/1/ncc12480.pdf
Molteni, E. and Mattioli, G. and Sangalli, D. (2022) Ab initio circular dichroism with the yambo code: Beyond the independent particle approximation. Il nuovo cimento C, 45 (6). pp. 1-4. ISSN 1826-9885
_version_ 1766161283511484416

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