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Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone
External Source
chorus
Document Type
Accepted Manuscript
Authors
Chen Qu (Department of Chemistry & Biochemistry, University of Maryland, College Park, Maryland 20742, United States)
Paul L. Houston (Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States)
Riccardo Conte (Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy)
Apurba Nandi (Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States)
Joel M. Bowman (Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States)
Date Acquired
February 10, 2024
Publication Date
May 19, 2021
Publication Information
Publication: The Journal of Physical Chemistry Letters
Publisher: American Chemical Society (ACS)
Volume: 12
Issue: 20
Issue Publication Date: May 27, 2021
ISSN: 1948-7185
e-ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.1c01142
Funding Number(s)
funding: 80NSSC20K0360
Distribution Limits
Public
Keywords
general materials science
physical and theoretical chemistry

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