Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations.

Garabato, Brady D; Kumar, Neeraj; Lodowski, Piotr; Jaworska, Maria; Kozlowski, Pawel M

Garabato, Brady D; Kumar, Neeraj; Lodowski, Piotr; Jaworska, Maria; Kozlowski, Pawel M.

Afiliação

Garabato BD; Department of Chemistry, University of Louisville, 2320 South Brook Street, Louisville, Kentucky 40292, USA. pawel@louisville.edu.
Kumar N; Department of Chemistry, University of Louisville, 2320 South Brook Street, Louisville, Kentucky 40292, USA. pawel@louisville.edu and Pacific Northwest National Laboratory, P.O. Box 999, MS K2-57, Richland, WA 99352, USA.
Lodowski P; Department of Theoretical Chemistry, Institute of Chemistry, University of Silesia, Szkolna 9, PL-40 006 Katowice, Poland.
Jaworska M; Department of Theoretical Chemistry, Institute of Chemistry, University of Silesia, Szkolna 9, PL-40 006 Katowice, Poland.
Kozlowski PM; Department of Chemistry, University of Louisville, 2320 South Brook Street, Louisville, Kentucky 40292, USA. pawel@louisville.edu and Visiting Professor at the Department of Food Sciences, Medical University of Gdansk, Al. Gen. J. Hallera 107, 80-416 Gdansk, Poland.

Phys Chem Chem Phys ; 18(6): 4513-26, 2016 Feb 14.

Article em En | MEDLINE | ID: mdl-26797317

Assuntos

Vitamina B 12/análogos & derivados; Elétrons; Estrutura Molecular; Teoria Quântica; Vitamina B 12/química

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Vitamina B 12 Idioma: En Revista: Phys Chem Chem Phys Ano de publicação: 2016 Tipo de documento: Article

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