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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Main Authors: Molteni, Elena, Mattioli, Giuseppe, Sangalli, Davide
Format: Text
Language:unknown
Published: arXiv 2022
Subjects:
Chemical Physics physics.chem-ph
FOS Physical sciences
Orca
Online Access:https://dx.doi.org/10.48550/arxiv.2202.12702
https://arxiv.org/abs/2202.12702
id ftdatacite:10.48550/arxiv.2202.12702
record_format openpolar
spelling ftdatacite:10.48550/arxiv.2202.12702 2023-12-31T10:21:44+01:00 Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ... Molteni, Elena Mattioli, Giuseppe Sangalli, Davide 2022 https://dx.doi.org/10.48550/arxiv.2202.12702 https://arxiv.org/abs/2202.12702 unknown arXiv https://dx.doi.org/10.1393/ncc/i2022-22175-7 arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ Chemical Physics physics.chem-ph FOS Physical sciences ScholarlyArticle Text article-journal Article 2022 ftdatacite https://doi.org/10.48550/arxiv.2202.1270210.1393/ncc/i2022-22175-7 2023-12-01T11:23:35Z 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 TD-B3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set. ... : 5 pages, 2 figures ... Text Orca DataCite Metadata Store (German National Library of Science and Technology)
institution Open Polar
collection DataCite Metadata Store (German National Library of Science and Technology)
op_collection_id ftdatacite
language unknown
topic Chemical Physics physics.chem-ph
FOS Physical sciences
spellingShingle Chemical Physics physics.chem-ph
FOS Physical sciences
Molteni, Elena
Mattioli, Giuseppe
Sangalli, Davide
Ab initio Circular Dichroism with the Yambo code: beyond the Independent Particle approximation ...
topic_facet Chemical Physics physics.chem-ph
FOS Physical sciences
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 TD-B3LYP implementation we developed in the Yambo code, that uses a plane-wave basis set. ... : 5 pages, 2 figures ...
format Text
author Molteni, Elena
Mattioli, Giuseppe
Sangalli, Davide
author_facet Molteni, Elena
Mattioli, Giuseppe
Sangalli, Davide
author_sort Molteni, Elena
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 arXiv
publishDate 2022
url https://dx.doi.org/10.48550/arxiv.2202.12702
https://arxiv.org/abs/2202.12702
genre Orca
genre_facet Orca
op_relation https://dx.doi.org/10.1393/ncc/i2022-22175-7
op_rights arXiv.org perpetual, non-exclusive license
http://arxiv.org/licenses/nonexclusive-distrib/1.0/
op_doi https://doi.org/10.48550/arxiv.2202.1270210.1393/ncc/i2022-22175-7
_version_ 1786832649076080640

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