92 citations · 107 across the 4 of their papers we have counts for
7 papers
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo
John L. Weber, Hung Vuong, Pierre A. Devlaminck +4
Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molec…
Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo
Benjamin Rudshteyn, Dilek Coskun, John L. Weber +5
Transition metal complexes are ubiquitous in biology and chemical catalysis, yet they remain difficult to accurately describe with ab initio methods due to the presence of a large…
Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo
James Shee, Evan J. Arthur, Shiwei Zhang +2
The energy gap between the lowest-lying singlet and triplet states is an important quantity in chemical photocatalysis, with relevant applications ranging from triplet fusion in op…
Transitions in ZnS and CdSe quantum dots and wave-function symmetry
B. Zorman, R. A. Friesner
Excitation energies for wurtzite spherical ZnS and CdSe quantum dots in the range of 40-4000 atoms were calculated using empirical pseudopotentials and a real-space basis. The ener…
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules
James Shee, Benjamin Rudshteyn, Evan J. Arthur +3
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correl…
Prediction of Cytochrome P450-Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking
Shulu Feng, Richard A. Friesner
Prediction of metabolism in cytochrome P450s remains to be a crucial yet challenging topic in discovering and designing drugs, agrochemicals and nutritional supplements. The proble…