Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
12 Mar 2019
12 Mar 2019
Historique:
pubmed:
25
1
2019
medline:
25
1
2019
entrez:
25
1
2019
Statut:
ppublish
Résumé
Modeling transition metals in supramolecular assemblies, in general, is extremely challenging due to polarization and charge transfer. In this work, we demonstrate that the inherent shortcomings of additive force fields in modeling Cu
Identifiants
pubmed: 30677293
doi: 10.1021/acs.jctc.8b00972
doi:
Types de publication
Journal Article
Langues
eng