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Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

[Image: see text] Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in c...

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Publicat a:Chem Rev
Autors principals: Christensen, Anders S., Kubař, Tomáš, Cui, Qiang, Elstner, Marcus
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2016
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC4867870/
https://ncbi.nlm.nih.gov/pubmed/27074247
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.chemrev.5b00584
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