Structure and dynamics of liquid water from <i>ab initio</i> simulations: adding Minnesota density functionals to Jacob's ladder-Reference-Cited by-同舟云学术

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Published:2024 Issue:12 Volume:15 Page:4434-4451
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Villard Justin¹^ORCID,Bircher Martin P.²^ORCID,Rothlisberger Ursula¹^ORCID

Affiliation:

1. Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, CH-1015, Switzerland

2. Computational and Soft Matter Physics, Universität Wien, Wien, A-1090, Austria

Abstract

This study incorporates Minnesota density functionals into the current knowledge of describing the structural and dynamical properties of liquid water through ab initio molecular dynamics, with M06-2X(-D3) functionals showing the most promise.

Funder

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/SC/D3SC05828J

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