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Charge patching method for electronic structure of organic systems.
J Chem Phys ; 128(12): 121102, 2008 Mar 28.
Artigo em Inglês | MEDLINE | ID: mdl-18376901
ABSTRACT
The development of the charge patching method for the calculation of the electronic structure of organic systems containing a large number of atoms was presented. The method was tested on a range of systems including alkane and alkene chains, polyacenes, polythiophenes, polypyrroles, polyfuranes, polyphenylene vinylene, and poly(amidoamine) dendrimers. The results obtained by the method are in very good agreement with direct calculations based on density functional theory, since the eigenstate errors are typically of the order of a few tens of meV.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2008 Tipo de documento: Artigo País de afiliação: Estados Unidos