Caricamento...
Evaluation of CM5 Charges for Condensed-Phase Modeling
[Image: see text] The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements...
Salvato in:
| Autori principali: | , , |
|---|---|
| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
American
Chemical Society
2014
|
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4095915/ https://ncbi.nlm.nih.gov/pubmed/25061445 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500016d |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne! !
|