Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations.

Atsango, Austin O; Morawietz, Tobias; Marsalek, Ondrej; Markland, Thomas E

Atsango, Austin O; Morawietz, Tobias; Marsalek, Ondrej; Markland, Thomas E.

Afiliação

Atsango AO; Department of Chemistry, Stanford University, Stanford, California 94305, USA.
Morawietz T; Department of Chemistry, Stanford University, Stanford, California 94305, USA.
Marsalek O; Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic.
Markland TE; Department of Chemistry, Stanford University, Stanford, California 94305, USA.

J Chem Phys ; 159(7)2023 Aug 21.

Article em En | MEDLINE | ID: mdl-37581418

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo

Imprimir

XML

PubMed Links

Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article