Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC

Neugebauer, Hagen; Vuong, Hung T.; Weber, John L.; Friesner, Richard A.; Shee, James; Hansen, Andreas

doi:10.1021/acs.jctc.3c00617

Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC

Journal Article · 01 September 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.3c00617· OSTI ID:2423135

^[1]; Vuong, Hung T. ^[2]; ^[2]; Friesner, Richard A. ^[2]; ^[3]; ^[1]

Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, University of Bonn, Beringstr. 4, D-53115 Bonn, Germany
Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States
Department of Chemistry, Rice University, Houston, Texas 77005, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 2423135

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 18 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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