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Parametrization of an Orbital-Based Linear-Scaling Quantum Force Field for Noncovalent Interactions
[Image: see text] We parametrize a linear-scaling quantum mechanical force field called mDC for the accurate reproduction of nonbonded interactions. We provide a new benchmark database of accurate ab initio interactions between sulfur-containing molecules. A variety of nonbond databases are used to...
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| Autors principals: | , , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
American Chemical Society
2014
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| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3985928/ https://ncbi.nlm.nih.gov/pubmed/24803856 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct401035t |
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