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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

820

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Organic Chemistry

Working Paper

Targeted Activation in Localized Protein Environments via Deep Red Photoredox Catalysis

Nicholas Tay, Keun Ah Ryu, John Weber, Aleksandra Olow, David Reichman, Rob Oslund, Olugbeminiyi Fadeyi, Tomislav Rovis

Version 1 posted 04 October 2021

2,219

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4

Citations

Physical Chemistry

Working Paper

The Relation Between the Bond Angle and Carbon-Oxygen Stretching Frequencies of Carboxylato Complexes

Madison M. Foreman, John F Stanton, J. Mathias WEBER

Version 1 posted 25 October 2022

302

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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

517

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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

640

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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

727

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Theoretical and Computational Chemistry

Working Paper

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

1,139

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Refine Search

7 results in John Weber in Authors: John Weber

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

Targeted Activation in Localized Protein Environments via Deep Red Photoredox Catalysis

The Relation Between the Bond Angle and Carbon-Oxygen Stretching Frequencies of Carboxylato Complexes

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

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

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

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

7 results in Authors: John Weber