Publications by authors named "James Shee"

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Noncovalent Interaction Energies with Phaseless Auxiliary-Field Quantum Monte Carlo.
Devesh Awasthi, Leon Otis, Emily Huang, James Shee

J Chem Theory Comput· December 2025

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A Scalable Route to First-Order Response Properties with Correlated Sampling Phaseless Auxiliary-Field Quantum Monte Carlo.
Leon Otis, Saisrinivas Gudivada, Marvin Friede, James Shee

J Phys Chem Lett· November 2025

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Enhancing the Accuracy and Efficiency of Sample-Based Quantum Diagonalization with Phaseless Auxiliary-Field Quantum Monte Carlo.
Don Danilov, Javier Robledo-Moreno, Kevin J Sung, Mario Motta, James Shee

J Chem Theory Comput· November 2025

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Disentangling the Noncovalent Interactions That Drive Coinage Metal Cluster Dimerization.
Devesh Awasthi, Marvin Friede, Manasseh Kusi Osei, Andreas Hansen, Raúl Hernández Sánchez, James Shee

J Phys Chem A· August 2025

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Capturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave Functions.
Don Danilov, Brad Ganoe, Mark Munyi, James Shee

J Chem Theory Comput· February 2025

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Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes.
H T Katie Chung, Tim K Schramm, Martin Head-Gordon, James Shee, F Dean Toste

J Am Chem Soc· January 2025

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On the notion of strong correlation in electronic structure theory.
Brad Ganoe, James Shee

Faraday Discuss· November 2024

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Novel perturbative and variational methods for stronger correlations: general discussion.
Vibin Abraham, Kemal Atalar, Kenneth O Berard, George H Booth, Hugh G A Burton, James Shee

Faraday Discuss· November 2024

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Stochastic and low-scaling techniques: general discussion.
Ali Alavi, Marcus Allen, Kemal Atalar, Timothy C Berkelbach, George H Booth, James Shee

Faraday Discuss· November 2024

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Quantum Algorithms for the Variational Optimization of Correlated Electronic States with Stochastic Reconfiguration and the Linear Method.
Mario Motta, Kevin J Sung, James Shee

J Phys Chem A· October 2024

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Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory.
Kevin Carter-Fenk, James Shee, Martin Head-Gordon

J Chem Phys· November 2023

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Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure.
Mario Motta, Kevin J Sung, K Birgitta Whaley, Martin Head-Gordon, James Shee

Chem Sci· October 2023

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Toward Benchmark-Quality 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

J Chem Theory Comput· September 2023

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Indolo[2,3-]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries.
Wenhao Zhang, Ryan Walser-Kuntz, Jacob S Tracy, Tim K Schramm, James Shee

J Am Chem Soc· August 2023

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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 L Weber, David R Reichman, Richard A Friesner, Shiwei Zhang

J Chem Phys· April 2023

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Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine.
Claudius Hoberg, Justin J Talbot, James Shee, Thorsten Ockelmann, Debasish Das Mahanta

Chem Sci· April 2023

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Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory.
Adam Rettig, James Shee, Joonho Lee, Martin Head-Gordon

J Chem Theory Comput· September 2022

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A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo.
John L Weber, Hung Vuong, Pierre A Devlaminck, James Shee, Joonho Lee

J Chem Theory Comput· June 2022

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Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals.
Benjamin Rudshteyn, John L Weber, Dilek Coskun, Pierre A Devlaminck, Shiwei Zhang, James Shee

J Chem Theory Comput· May 2022

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Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation.
Eric A Arsenault, Walter D Guerra, James Shee, Edgar A Reyes Cruz, Yusuke Yoneda

J Phys Chem Lett· May 2022

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Regularized Second-Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Computational Cost.
James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon

J Phys Chem Lett· December 2021

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Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition.
James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon

J Chem Phys· May 2021

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Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer.
Yusuke Yoneda, S Jimena Mora, James Shee, Brian L Wadsworth, Eric A Arsenault

J Am Chem Soc· March 2021

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The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions.
Shiv Upadhyay, Amanda Dumi, James Shee, Kenneth D Jordan

J Chem Phys· December 2020

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prediction of annihilators for triplet-triplet annihilation upconversion auxiliary-field quantum Monte Carlo.
John L Weber, Emily M Churchill, Steffen Jockusch, Evan J Arthur, Andrew B Pun, James Shee

Chem Sci· November 2020

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