학술논문
Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature
Document Type
article
Author
Source
Nature Communications, Vol 12, Iss 1, Pp 1-10 (2021)
Subject
Language
English
ISSN
2041-1723
Abstract
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.