A carregar...
An empirical extrapolation scheme for efficient treatment of induced dipoles
Many cutting edge force fields include polarization, to enhance their accuracy and range of applicability. In this work, we develop efficient strategies for the induced dipole polarization method. By fitting various orders of perturbation theory (PT) dipoles to a diverse training set, we arrive at a...
Na minha lista:
| Publicado no: | J Chem Phys |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
AIP Publishing LLC
2016
|
| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5085973/ https://ncbi.nlm.nih.gov/pubmed/27802661 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4964866 |
| Tags: |
Adicionar Tag
Sem tags, seja o primeiro a adicionar uma tag!
|