Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical processes. Here the authors introduce a new computational approach to represent vibrational modes in terms of nuclear densities that captures anharmonic effects in protonated glycine.

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Autores principales:	Chiara Aieta, Marco Micciarelli, Gianluca Bertaina, Michele Ceotto
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/174a9023a2224d099ee71c7e7b562b5d
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spelling	oai:doaj.org-article:174a9023a2224d099ee71c7e7b562b5d2021-12-02T16:35:13ZAnharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine10.1038/s41467-020-18211-32041-1723https://doaj.org/article/174a9023a2224d099ee71c7e7b562b5d2020-08-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-18211-3https://doaj.org/toc/2041-1723Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical processes. Here the authors introduce a new computational approach to represent vibrational modes in terms of nuclear densities that captures anharmonic effects in protonated glycine.Chiara AietaMarco MicciarelliGianluca BertainaMichele CeottoNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-9 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Chiara Aieta Marco Micciarelli Gianluca Bertaina Michele Ceotto Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
description	Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical processes. Here the authors introduce a new computational approach to represent vibrational modes in terms of nuclear densities that captures anharmonic effects in protonated glycine.
format	article
author	Chiara Aieta Marco Micciarelli Gianluca Bertaina Michele Ceotto
author_facet	Chiara Aieta Marco Micciarelli Gianluca Bertaina Michele Ceotto
author_sort	Chiara Aieta
title	Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_short	Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_full	Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_fullStr	Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_full_unstemmed	Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
title_sort	anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/174a9023a2224d099ee71c7e7b562b5d
work_keys_str_mv	AT chiaraaieta anharmonicquantumnucleardensitiesfromfulldimensionalvibrationaleigenfunctionswithapplicationtoprotonatedglycine AT marcomicciarelli anharmonicquantumnucleardensitiesfromfulldimensionalvibrationaleigenfunctionswithapplicationtoprotonatedglycine AT gianlucabertaina anharmonicquantumnucleardensitiesfromfulldimensionalvibrationaleigenfunctionswithapplicationtoprotonatedglycine AT micheleceotto anharmonicquantumnucleardensitiesfromfulldimensionalvibrationaleigenfunctionswithapplicationtoprotonatedglycine
_version_	1718383678733680640

Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

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