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Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands
External Source
chorus
Document Type
Version of Record
Authors
Apurba Nandi (Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States)
Gabriel Laude (Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland)
Subodh S. Khire (RIKEN Center for Computational Science, Kobe 650-0047, Japan)
Nalini D. Gurav (Organisch-Chemisches Institut, University of Münster, 48149 Münster, Germany)
Chen Qu (Independent Researcher, Toronto M9B0E3, Canada)
Riccardo Conte (Dipartimento di Chimica, Università Degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy)
Qi Yu (Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States)
Shuhang Li (Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States)
Paul L. Houston (Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States)
Shridhar R. Gadre (Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India)
Jeremy O. Richardson (Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland)
Francesco A. Evangelista (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
April 20, 2023
Publication Information
Publication: Journal of the American Chemical Society
Publisher: American Chemical Society (ACS)
Volume: 145
Issue: 17
Issue Publication Date: May 3, 2023
ISSN: 0002-7863
e-ISSN: 1520-5126
DOI: 10.1021/jacs.3c00769
Funding Number(s)
funding: 1900532
funding: PSR2021DIP005RCONT
funding: 80NSSC20K0360
Distribution Limits
Public
Keywords
colloid and surface chemistry
biochemistry
general chemistry
catalysis

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