G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions.

G₀W₀ Ionization Potentials of First-Row Transition Metal Aqua Ions.

Mejia-Rodriguez, Daniel; Kunitsa, Alexander A; Fulton, John L; Aprà, Edoardo; Govind, Niranjan.

Afiliação

Mejia-Rodriguez D; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Kunitsa AA; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Fulton JL; Zapata Computing, Inc., 100 Federal Street, Boston, Massachusetts 02110, United States.
Aprà E; Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Govind N; Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.

J Phys Chem A ; 127(46): 9684-9694, 2023 Nov 23.

Article em En | MEDLINE | ID: mdl-37938891

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

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