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Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble. (2020)

First Author: Scivetti I

Attributed to: DL_POLY version 4: a major shift in length- and time-scale limitations in Molecular Dynamics simulations of heterogeneous phenomena funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1021/acs.jpca.0c05461

PubMed Identifier: 32820921

Publication URI: http://europepmc.org/abstract/MED/32820921

Type: Journal Article/Review

Volume: 124

Parent Publication: The journal of physical chemistry. A

Issue: 37

ISSN: 1089-5639