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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...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985928/ https://www.ncbi.nlm.nih.gov/pubmed/24803856 http://dx.doi.org/10.1021/ct401035t |