Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands-Reference-Cited by-同舟云学术

Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

Published:2023-04-20 Issue:17 Volume:145 Page:9655-9664
ISSN:0002-7863
Container-title:Journal of the American Chemical Society
language:en
Short-container-title:J. Am. Chem. Soc.

Author:

Nandi Apurba¹^ORCID,Laude Gabriel²^ORCID,Khire Subodh S.³,Gurav Nalini D.⁴,Qu Chen⁵,Conte Riccardo⁶^ORCID,Yu Qi⁷^ORCID,Li Shuhang¹^ORCID,Houston Paul L.⁸⁹^ORCID,Gadre Shridhar R.¹⁰^ORCID,Richardson Jeremy O.²^ORCID,Evangelista Francesco A.¹^ORCID,Bowman Joel M.¹^ORCID

Affiliation:

1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States

2. Laboratory of Physical Chemistry, ETH Zürich, 8093 Zürich, Switzerland

3. RIKEN Center for Computational Science, Kobe 650-0047, Japan

4. Organisch-Chemisches Institut, University of Münster, 48149 Münster, Germany

5. Independent Researcher, Toronto M9B0E3, Canada

6. Dipartimento di Chimica, Università Degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy

7. Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States

8. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States

9. Department of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

10. Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India

Funder

Division of Chemistry

Universit? degli Studi di Milano

National Aeronautics and Space Administration

Publisher

American Chemical Society (ACS)

Subject

Colloid and Surface Chemistry,Biochemistry,General Chemistry,Catalysis

Link

https://pubs.acs.org/doi/pdf/10.1021/jacs.3c00769

Reference74 articles.

1. Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory

2. Heavy‐Atom Tunneling in Organic Reactions

3. Heavy-Atom Tunneling Processes during Denitrogenation of 2,3-Diazabicyclo[2.2.1]hept-2-ene and Ring Closure of Cyclopentane-1,3-diyl Diradical. Stereoselectivity in Tunneling and Matrix Effect

4. Tunnelling assisted hydrogen elimination mechanisms of FeCl3/TEMPO

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