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