Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo-Reference-Cited by-同舟云学术

Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo

Published:2020-04-15 Issue:5 Volume:16 Page:3041-3054
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Rudshteyn Benjamin¹^ORCID,Coskun Dilek¹,Weber John L.¹^ORCID,Arthur Evan J.²,Zhang Shiwei³⁴,Reichman David R.¹,Friesner Richard A.¹^ORCID,Shee James¹^ORCID

Affiliation:

1. Department of Chemistry, Columbia University, 3000 Broadway, New York, New York 10027, United States

2. Schrodinger Inc., 120 West 45th Street, New York, New York 10036, United States

3. Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, United States

4. Department of Physics, College of William and Mary, Williamsburg, Virginia 23187, United States

Funder

Division of Chemistry

Office of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00070

Reference102 articles.

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4. Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N2reduction

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