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An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories. (2020)

First Author: Xu J
Attributed to:  Support for the UKCP consortium funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1039/d0cp03852k

PubMed Identifier: 32936147

Publication URI: http://europepmc.org/abstract/MED/32936147

Type: Journal Article/Review

Volume: 22

Parent Publication: Physical chemistry chemical physics : PCCP

Issue: 37

ISSN: 1463-9076