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

Author:

Rudshteyn Benjamin1ORCID,Coskun Dilek1,Weber John L.1ORCID,Arthur Evan J.2,Zhang Shiwei34,Reichman David R.1,Friesner Richard A.1ORCID,Shee James1ORCID

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

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