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Recent Advances toward a General Purpose Linear-Scaling Quantum Force Field

[Image: see text] There is need in the molecular simulation community to develop new quantum mechanical (QM) methods that can be routinely applied to the simulation of large molecular systems in complex, heterogeneous condensed phase environments. Although conventional methods, such as the hybrid qu...

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Detalhes bibliográficos
Main Authors: Giese, Timothy J., Huang, Ming, Chen, Haoyuan, York, Darrin M.
Formato: Artigo
Idioma:Inglês
Publicado em: American Chemical Society 2014
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4165466/
https://ncbi.nlm.nih.gov/pubmed/24937206
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ar500103g
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