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Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo
Rudshteyn, Benjamin, Coskun, Dilek, Weber, John L., Arthur, Evan J., Zhang, Shiwei, Reichman, David R., Friesner, Richard A., Shee, JamesJournal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.0c00070
Date:
April, 2020
File:
PDF, 764 KB
2020