Active Learning Guided Computational Discovery of Plant-Based Redoxmers for Organic Nonaqueous Redox Flow Batteries.

Jain, Akash; Shkrob, Ilya A; Doan, Hieu A; Adams, Keir; Moore, Jeffrey S; Assary, Rajeev S

Jain, Akash; Shkrob, Ilya A; Doan, Hieu A; Adams, Keir; Moore, Jeffrey S; Assary, Rajeev S.

Afiliação

Jain A; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
Shkrob IA; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Doan HA; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
Adams K; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Moore JS; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, Lemont, Illinois 60439, United States.
Assary RS; Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.

ACS Appl Mater Interfaces ; 15(50): 58309-58319, 2023 Dec 20.

Article em En | MEDLINE | ID: mdl-38071647

Palavras-chave

Bayesian optimization; density functional theory; flavonoid; green chemistry; molecular libraries; nonaqueous redox flow battery; structure generation

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: ACS Appl Mater Interfaces Assunto da revista: BIOTECNOLOGIA / ENGENHARIA BIOMEDICA Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Estados Unidos

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