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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Bibliographic Details
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
Description
Summary: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.
ISSN:2041-1723

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