Cargando…
Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation
[Image: see text] We present the implementation of a fully coupled polarizable QM/MM/continuum model based on the AMOEBA polarizable force field and the domain decomposition implementation of the conductor-like screening model. Energies, response properties, and analytical gradients with respect to...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8444335/ https://www.ncbi.nlm.nih.gov/pubmed/34476941 http://dx.doi.org/10.1021/acs.jctc.1c00555 |