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Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials
[Image: see text] Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, fo...
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| Vydáno v: | J Chem Theory Comput |
|---|---|
| Hlavní autoři: | , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
American
Chemical Society
2018
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| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6328974/ https://ncbi.nlm.nih.gov/pubmed/30419163 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00669 |
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