Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy

Sanders, Kyana M.; Van Buskirk, Jonathan S.; Hilleke, Katerina P.; Fredrickson, Daniel C.

doi:10.1021/acs.jctc.3c00368

Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy

Journal Article · 21 June 2023 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.3c00368· OSTI ID:2420880

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Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States; OSTI
Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States

Not provided.

Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0018938

OSTI ID:: 2420880

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 13 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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