Modeling Chemical Reactions in Alkali Carbonate–Hydroxide Electrolytes with Deep Learning Potentials

Mondal, Anirban; Kussainova, Dina; Yue, Shuwen; Panagiotopoulos, Athanassios Z.

doi:10.1021/acs.jctc.2c00816

Modeling Chemical Reactions in Alkali Carbonate–Hydroxide Electrolytes with Deep Learning Potentials

Journal Article · 14 October 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c00816· OSTI ID:2419621

^[1]; Kussainova, Dina ^[2]; ^[2]; ^[2]

Discipline of Chemistry, Indian Institute of Technology Gandhinagar, Gandhinagar, Gujarat382355, India; OSTI
Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey08544, United States

Not provided.

Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0002128

OSTI ID:: 2419621

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 14 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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