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An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force...
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| Udgivet i: | Acta Crystallogr B Struct Sci Cryst Eng Mater |
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| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
International Union of Crystallography
2016
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4971546/ https://ncbi.nlm.nih.gov/pubmed/27484370 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S2052520616007708 |
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