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20172025
most citedOn 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

92 citations · 344 across the 13 of their papers we have counts for

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Showing 2018Show all

2 papers · 1 filter

q-bio.BM2018★ 2 cited

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…

physics.comp-ph2018★ 56 cited

Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units

James Shee, Evan J. Arthur, Shiwei Zhang +2

We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix…