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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...
Tallennettuna:
| Julkaisussa: | J Chem Phys |
|---|---|
| Päätekijät: | , , , |
| Aineistotyyppi: | Artigo |
| Kieli: | Inglês |
| Julkaistu: |
AIP Publishing LLC
2020
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| Aiheet: | |
| Linkit: | 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 |
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