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Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field
[Image: see text] A fully quantum mechanical force field (QMFF) based on a modified “divide-and-conquer” (mDC) framework is applied to a series of molecular simulation applications, using a generalized Particle Mesh Ewald method extended to multipolar charge densities. Simulation results are present...
| 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/PMC4325604/ https://www.ncbi.nlm.nih.gov/pubmed/25691830 http://dx.doi.org/10.1021/ct500799g |