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Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner

Version 3 posted 31 January 2022

1,058

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Materials Science

Working Paper

High-dimensional neural network potential for liquid electrolyte simulations

Steven Dajnowicz, Garvit Agarwal, James Stevenson, Leif Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard Friesner, Mathew Halls, Robert Abel

Version 1 posted 19 May 2022

1,059

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Theoretical and Computational Chemistry

Working Paper

In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte Carlo

John Weber, Emily Churchill, Evan J. Arthur, Andrew Pun, Shiwei Zhang, Richard Friesner, Luis Campos, David R. Reichman, James Shee

Version 1 posted 16 June 2020

591

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Theoretical and Computational Chemistry

Working Paper

Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations

Sibali Debnath, Verena A. Neufeld, Leif D. Jacobson, Benjamin Rudshteyn, John L. Weber, Timothy C. Berkelbach, Richard A. Friesner

Version 2 posted 14 August 2023

368

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Theoretical and Computational Chemistry

Working Paper

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee, Andreas Hansen

Version 2 posted 17 August 2023

590

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Theoretical and Computational Chemistry

Review

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang

Version 1 posted 04 November 2022

653

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Physical Chemistry

Working Paper

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

Dilek Coskun, Wei Chen, Anthony Clark, Chao Lu, Edward Harder, Lingle Wang, Richard Friesner, Edward Miller

Version 1 posted 21 September 2022

454

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Theoretical and Computational Chemistry

Working Paper

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller

Version 1 posted 15 April 2022

1,022

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

Dilek Coskun, Muyun Lihan, Joao Rodrigues, Marton Vass, Daniel Robinson, Richard Friesner, Edward Miller

Version 3 posted 03 August 2023

1,043

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Theoretical and Computational Chemistry

Working Paper

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

Edward Miller, Robert Murphy, Daniel Sindhikara, Ken Borrelli, Matthew Grisewood, Fabio Ranalli, Steven Dixon, Steven Jerome, Nicholas Boyles, Tyler Day, Phani Ghanakota, Sayan Mondal, Salma B. Rafi, Dawn M. Troast, Robert Abel, Richard Friesner

Version 2 posted 16 December 2020

3,713

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1

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12 results in Richard A. Friesner in Authors: Richard A. Friesner

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

High-dimensional neural network potential for liquid electrolyte simulations

In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte Carlo

Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations

Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation

A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding

12 results in Authors: Richard A. Friesner