Načítá se...
Accurate description of molecular dipole surface with charge flux implemented for molecular mechanics
The molecular dipole moment is strongly coupled to molecular geometry among different phases, conformational states, intermolecular interaction energy, and vibrational spectroscopy. Our previous inclusion of geometry dependent charge flux into the atomic multipole-based polarizable AMOEBA+ force fie...
Uloženo v:
| Vydáno v: | J Chem Phys |
|---|---|
| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
AIP Publishing LLC
2020
|
| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7433759/ https://ncbi.nlm.nih.gov/pubmed/35287459 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0016376 |
| Tagy: |
Přidat tag
Žádné tagy, Buďte první, kdo otaguje tento záznam!
|