A simplified charge projection scheme for long-range electrostatics in ab initio QM/MM calculations. (2021)

First Author: Pan X
Attributed to:  Novel Enhanced Sampling Methods in Multiscale Modeling funded by EPSRC

Abstract

No abstract provided

Bibliographic Information

Digital Object Identifier: http://dx.doi.org/10.1063/5.0038120

PubMed Identifier: 33445891

Publication URI: http://europepmc.org/abstract/MED/33445891

Type: Journal Article/Review

Volume: 154

Parent Publication: The Journal of chemical physics

Issue: 2

ISSN: 0021-9606