Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields.

Henschel, Henning; Andersson, Alfred T; Jespers, Willem; Mehdi Ghahremanpour, Mohammad; van der Spoel, David.

Afiliação

Henschel H; Uppsala Center for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden.
Andersson AT; Uppsala Center for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden.
Jespers W; Uppsala Center for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden.
Mehdi Ghahremanpour M; Uppsala Center for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden.
van der Spoel D; Chemistry Department, Yale University, New Haven, Connecticut 06520-8107, United States.

J Chem Theory Comput ; 16(5): 3307-3315, 2020 May 12.

Article em En | MEDLINE | ID: mdl-32271575

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2020 Tipo de documento: Article