Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology.

Gómez-Flores, Claudia L; Maag, Denis; Kansari, Mayukh; Vuong, Van-Quan; Irle, Stephan; Gräter, Frauke; Kubar, Tomás; Elstner, Marcus

Gómez-Flores, Claudia L; Maag, Denis; Kansari, Mayukh; Vuong, Van-Quan; Irle, Stephan; Gräter, Frauke; Kubar, Tomás; Elstner, Marcus.

Afiliação

Gómez-Flores CL; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
Maag D; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
Kansari M; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.
Vuong VQ; Bredesen Center for Interdisciplinary Research and Graduate Education, University of Tennessee, Knoxville, Tennessee 37996, United States.
Irle S; Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States.
Gräter F; National Virtual Biotechnology Laboratory, U.S. Department of Energy, Washington, DC 20585, United States.
Kubar T; Heidelberg Institute for Theoretical Studies, 69118 Heidelberg, Germany.
Elstner M; Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany.

J Chem Theory Comput ; 18(2): 1213-1226, 2022 Feb 08.

Article em En | MEDLINE | ID: mdl-34978438

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Alemanha País de publicação: Estados Unidos

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