A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles.

Kaledin, Alexey L; Hill, Craig L; Lian, Tianquan; Musaev, Djamaladdin G

Kaledin, Alexey L; Hill, Craig L; Lian, Tianquan; Musaev, Djamaladdin G.

Afiliação

Kaledin AL; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, 30322, Georgia.
Hill CL; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, 30322, Georgia.
Lian T; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, 30322, Georgia.
Musaev DG; Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, 30322, Georgia.

J Comput Chem ; 40(1): 212-221, 2019 Jan 05.

Article em En | MEDLINE | ID: mdl-30284306

Palavras-chave

Auger effect; band structure of the wurtzite CdSe; bulk adjusted-LCAO method; electron/hole transfer; nanostructures

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2019 Tipo de documento: Article