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Polarized Molecular Orbital Model Chemistry. I. Ab Initio Foundations

The objective of this paper is to examine the minimal requirements for obtaining semiquantitative polarizabilities of molecules, in order to provide a well-founded starting point for a new semiempirical molecular orbital formulation that is more suitable than presently available methods for simulati...

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Detalhes bibliográficos
Main Authors: Fiedler, Luke, Gao, Jiali, Truhlar, Donald G.
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3518311/
https://ncbi.nlm.nih.gov/pubmed/23236264
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct1006373
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