QM/MM Calculations with deMon2k

The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. Following an overview of the b...

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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Salahub, Dennis R., Noskov, Sergei Yu., Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas M., Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabien, de la Lande, Aurélien
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2015
Assuntos:
Review
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6272552/
https://ncbi.nlm.nih.gov/pubmed/25786164
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules20034780
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