Journal of the American Chemical Society

Automerization of Cyclobutadiene: Multiconfiguration Pair-Density Functional Theory Gives High Accuracy Where Unrestricted Kohn–Sham Density Functional Theory Does Not

A Aiswarya M. Parameswaran (Department of Chemistry, Chemical Theory Center, and Supercomputing Institute) D Donald G. Truhlar (Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute)
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Article Details

Volume / Issue Vol. 148, Issue 8
Published March 04, 2026
Pages 8664-8676
ISSN 0002-7863
Publisher American Chemical Society

Journal Info

Journal of the American Chemical Society

American Chemical Society
ISSN: 0002-7863 Physical Sciences

Authors (2)

A

Aiswarya M. Parameswaran

Department of Chemistry, Chemical Theory Center, and Supercomputing Institute

D

Donald G. Truhlar

Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute

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