Accurate Prediction of Adiabatic Ionization Potentials of Organic Molecules using Quantum Chemistry Assisted Machine Learning.

Dandu, Naveen K; Ward, Logan; Assary, Rajeev S; Redfern, Paul C; Curtiss, Larry A

Dandu, Naveen K; Ward, Logan; Assary, Rajeev S; Redfern, Paul C; Curtiss, Larry A.

Afiliación

Dandu NK; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Ward L; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
Assary RS; Chemical Engineering Department, University of Illinois-Chicago, Chicago, Illinois 60608, United States.
Redfern PC; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
Curtiss LA; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.

J Phys Chem A ; 127(28): 5914-5920, 2023 Jul 20.

Article en En | MEDLINE | ID: mdl-37406209

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Phys Chem A Asunto de la revista: QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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