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Development of Polarizable Gaussian Model for Molecular Mechanical Calculations I: Atomic Polarizability Parameterization to Reproduce Ab Initio Anisotropy
A set of atomic polarizability parameters for a new polarizable Gaussian model (pGM) has been developed with the goal to accurately reproduce the polarizability anisotropy, taking advantage of its ability to attenuate all short-range electrostatic interactions, by fitting the ab initio molecular pol...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | J Chem Theory Comput |
|---|---|
| Prif Awduron: | , , , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
2019
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7197406/ https://ncbi.nlm.nih.gov/pubmed/30645118 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00603 |
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