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Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional

The explicit polarization (X-Pol) method is a self-consistent fragment-based electronic structure theory in which molecular orbitals are block-localized within fragments of a cluster, macromolecule, or condensed-phase system. To account for short-range exchange repulsion and long-range dispersion in...

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Autori principali: Han, Jaebeom, Truhlar, Donald G., Gao, Jiali
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2012
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC3372379/
https://ncbi.nlm.nih.gov/pubmed/22707915
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-012-1161-7
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