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

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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Main Authors: Huziel E. Sauceda, Valentin Vassilev-Galindo, Stefan Chmiela, Klaus-Robert Müller, Alexandre Tkatchenko
Format: Article
Language:English
Published: Nature Publishing Group 2021-01-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-020-20212-1
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spelling doaj-e042d399fe6c45ec9c15401c4f6ad5762021-01-24T12:12:05ZengNature Publishing GroupNature Communications2041-17232021-01-0112111010.1038/s41467-020-20212-1Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperatureHuziel E. Sauceda0Valentin Vassilev-Galindo1Stefan Chmiela2Klaus-Robert Müller3Alexandre Tkatchenko4Department of Physics and Materials Science, University of LuxembourgDepartment of Physics and Materials Science, University of LuxembourgMachine Learning Group, Technische Universität BerlinMachine Learning Group, Technische Universität BerlinDepartment of Physics and Materials Science, University of LuxembourgThe 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.https://doi.org/10.1038/s41467-020-20212-1
collection DOAJ
language English
format Article
sources DOAJ
author Huziel E. Sauceda
Valentin Vassilev-Galindo
Stefan Chmiela
Klaus-Robert Müller
Alexandre Tkatchenko
spellingShingle 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
Nature Communications
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 Publishing Group
series Nature Communications
issn 2041-1723
publishDate 2021-01-01
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.
url https://doi.org/10.1038/s41467-020-20212-1
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AT stefanchmiela dynamicalstrengtheningofcovalentandnoncovalentmolecularinteractionsbynuclearquantumeffectsatfinitetemperature
AT klausrobertmuller dynamicalstrengtheningofcovalentandnoncovalentmolecularinteractionsbynuclearquantumeffectsatfinitetemperature
AT alexandretkatchenko dynamicalstrengtheningofcovalentandnoncovalentmolecularinteractionsbynuclearquantumeffectsatfinitetemperature
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