Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

The inclusion of nuclear quantum effects (NQE) in atomistic simulations of chemical systems is of key importance. Here the authors use machine learned force fields trained on coupled cluster reference data to show the dynamical strengthening of covalent and non-covalent molecular interactions induce...

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Autores principales:	Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/e042d399fe6c45ec9c15401c4f6ad576
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spelling	oai:doaj.org-article:e042d399fe6c45ec9c15401c4f6ad5762021-12-02T13:51:14ZDynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature10.1038/s41467-020-20212-12041-1723https://doaj.org/article/e042d399fe6c45ec9c15401c4f6ad5762021-01-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-20212-1https://doaj.org/toc/2041-1723The inclusion of nuclear quantum effects (NQE) in atomistic simulations of chemical systems is of key importance. Here the authors use machine learned force fields trained on coupled cluster reference data to show the dynamical strengthening of covalent and non-covalent molecular interactions induced by NQE.Huziel E. SaucedaValentin Vassilev-GalindoStefan ChmielaKlaus-Robert MüllerAlexandre TkatchenkoNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Huziel E. Sauceda Valentin Vassilev-Galindo Stefan Chmiela Klaus-Robert Müller Alexandre Tkatchenko Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
description	The inclusion of nuclear quantum effects (NQE) in atomistic simulations of chemical systems is of key importance. Here the authors use machine learned force fields trained on coupled cluster reference data to show the dynamical strengthening of covalent and non-covalent molecular interactions induced by NQE.
format	article
author	Huziel E. Sauceda Valentin Vassilev-Galindo Stefan Chmiela Klaus-Robert Müller Alexandre Tkatchenko
author_facet	Huziel E. Sauceda Valentin Vassilev-Galindo Stefan Chmiela Klaus-Robert Müller Alexandre Tkatchenko
author_sort	Huziel E. Sauceda
title	Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
title_short	Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
title_full	Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
title_fullStr	Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
title_full_unstemmed	Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
title_sort	dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e042d399fe6c45ec9c15401c4f6ad576
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Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

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