Publication List
Kevin Carter-Fenk, James Shee, Martin Head-Gordon. "Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory." Journal of Chemical Physics, 2023, 159, 171104. (Editor's Pick).
Mario Motta, Kevin J. Sung, K. Birgitta Whaley, Martin Head-Gordon, and James Shee. "Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure." Chemical Science, 2023, 14, 11213.
Hagen Neugebauer, Hung T. Vuong, John L. Weber, Richard A. Friesner, James Shee*, and Andreas Hansen*. “Toward Benchmark-quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts - A Comparison of CCSD(T) and ph-AFQMC.” Journal of Chemical Theory and Computation, 2023.
Wenhao Zhang, Ryan Walser-Kuntz, Jacob S. Tracy, Tim K. Schramm, James Shee, Martin Head-Gordon, Gan Chen, Brett A. Helms, Melanie S. Sanford, and F. Dean Toste. "Indolo [2, 3-b] quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries." Journal of the American Chemical Society, 2023, 145(34), 18877–18887.
James Shee, John L. Weber, David R. Reichman, Richard A. Friesner, and Shiwei Zhang. "On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond." The Journal of Chemical Physics, 2023, 158(14), 140901. (Invited perspective, featured on the cover!)
Preprints:
Nishad Maskara, Stefan Ostermann, James Shee, Marcin Kalinowski, Abigail McClain Gomez, Rodrigo Araiza Bravo, Derek S. Wang, Anna I. Krylov, Norman Y. Yao, Martin Head-Gordon, Mikhail D. Lukin, and Susanne F. Yelin. "Programmable Simulations of Molecules and Materials with Reconfigurable Quantum Processors"
Previous Publications (while at UC Berkeley and Columbia)
Transition Metal Chemistry
Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, and Richard A. Friesner. "Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals." Journal of Chemical Theory and Computation, 2022, 18(5), 2845-2862.
James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, and Martin Head-Gordon. “Revealing the nature of electron correlation in transition metal complexes with symmetry-breaking and chemical intuition.” The Journal of Chemical Physics, 2021, 154(19), 194109. (Editor’s Pick)
Benjamin Rudshteyn, Dilek Coskun, John L. Weber, Evan J. Arthur, Shiwei Zhang, David R. Reichman, Richard A. Friesner, and James Shee. "Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo." Journal of Chemical Theory and Computation, 2020, 16(5), 3041-3054.
James Shee, Benjamin Rudshteyn, Evan J. Arthur, Shiwei Zhang, David R. Reichman, and Richard A. Friesner. “On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Containing Systems; A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules.” Journal of Chemical Theory and Computation, 2019, 15(4), 2346–2358.
Quantum Chemistry with Quantum Computers
Unpil Baek, Diptarka Hait, James Shee, Oskar Leimkuhler, William J. Huggins, Torin F. Stetina, Martin Head-Gordon, and K. Birgitta Whaley. “Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver.” PRX Quantum, 2022, 4, 030307.
Regularizing 2nd-order Perturbation Theory
* indicates equal contribution
Adam Rettig*, James Shee*, Joonho Lee, and Martin Head-Gordon. “Revisiting the Orbital Energy Dependent Regularization of Orbital Optimized Second Order Møller-Plesset Theory.” Journal of Chemical Theory and Computation, 2022, 18(9), 5382-5392.
James Shee*, Matthias Loipersberger*, Adam Rettig*, Joonho Lee, and Martin Head-Gordon. "Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost." Journal of Physical Chemistry Letters, 2021, 12(50), 12084-12097.
Photon Upconversion and Electrophotocatalysis
John L. Weber, Emily M. Churchill, Steffen Jockusch, Evan J. Arthur, Andrew Pun, Shiwei Zhang, Richard A. Friesner, Luis M. Campos, David R. Reichman, and James Shee. "In-Silico Prediction of Annihilators for Triplet-Triplet Annihilation Upconversion via Auxiliary-Field Quantum Monte Carlo." Chemical Science, 2021, 12(3), 1068-1079.
Kealan J. Fallon, Emily M. Churchill, Samuel N. Sanders, James Shee, John L. Weber, Rinat Meir, Steffen Jockusch, David R. Reichman, Matthew Y. Sfeir, Daniel N. Congreve, and Luis M. Campos. “Molecular Engineering of Chromophores to Enable Triplet–Triplet Annihilation Upconversion.” Journal of the American Chemical Society, 2020, 142(47), 19917-19925.
James Shee, Evan J. Arthur, Shiwei Zhang, David R. Reichman, and Richard A. Friesner. "Singlet–Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo." Journal of Chemical Theory and Computation, 2019, 15(9), 4924-4932.
He Huang, Zack M. Strater, Michael Rauch, James Shee, Thomas J. Sisto, Colin Nuckolls, and Tristan H. Lambert. “Electrophotocatalytic Oxidation with a Trisaminocyclopropenium Radical Dication.” Angewandte Chemie International Edition, 2019, 58(38), 13318-13322.
Ultrafast Excited-State Dynamics
* indicates equal contribution
Claudius Hoberg, Justin Talbot, James Shee, Thorsten Ockelmann, Debasish DasMahanta, Fabio Novelli, Martin Head-Gordon, and Martina Havenith. "Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine." Chemical Science, 2023, 14, 4048.
Eric A. Arsenault*, Walter D. Guerra*, James Shee*, Edgar A. Reyes Cruz*, Yusuke Yoneda, Brian L. Wadsworth, Emmanuel Odella, Maria N. Urrutia, Gerdenis Kodis, Gary F. Moore, Martin Head-Gordon, Ana L. Moore, Thomas A. Moore, and Graham R. Fleming. “Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation.” The Journal of Physical Chemistry Letters, 2022, 13(20), 4479-4485.
Yusuke Yoneda*, S Jimena Mora*, James Shee*, Brian L Wadsworth*, Eric A Arsenault, Diptarka Hait, Gerdenis Kodis, Devens Gust, Gary F. Moore, Ana L. Moore, Martin Head-Gordon, Thomas A. Moore, and Graham R. Fleming. “Electron–Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer.” Journal of the American Chemical Society, 2021, 143(8), 3104–3112.
Partha Pratim Roy, James Shee, Eric A. Arsenault, Yusuke Yoneda, Katelyn Feuling, Martin Head-Gordon, and Graham R. Fleming. "Solvent Mediated Excited State Proton Transfer in Indigo Carmine." The Journal of Physical Chemistry Letters, 2020, 11(10), 4156-4162.
Auxiliary-field Quantum Monte Carlo Development
John L. Weber, Hung Vuong, Pierre A. Devlaminck, James Shee, Joonho Lee, David R. Reichman, and Richard A. Friesner. "A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo." Journal of Chemical Theory and Computation, 2022, 18(6), 3447-3459.
Mario Motta, James Shee, Shiwei Zhang, and Garnet K. L. Chan. “Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition.” Journal of Chemical Theory and Computation, 2019, 15(6), 3510–3521.
James Shee, Evan J. Arthur, Shiwei Zhang, David R. Reichman, and Richard A. Friesner. "Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units." Journal of Chemical Theory and Computation, 2018, 14(8), 4109-4121.
James Shee, Shiwei Zhang, David R. Reichman, and Richard A. Friesner. "Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo." Journal of Chemical Theory and Computation, 2017, 13(6), 2667-2680.
Density Functional Theory
James Shee and Martin Head-Gordon. “Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile.” Journal of Chemical Theory and Computation, 2020, 16 (10), 6244-6255.
Guangqi Li, Benjamin Rudshteyn, James Shee, John L. Weber, Dilek Coskun, Art D. Bochevarov, and Richard A. Friesner. "Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations." Journal of Chemical Theory and Computation, 2020, 16(4), 2109-2123.
Atmospheric chemistry
Manoj Kumar, James Shee, Benjamin Rudshteyn, David R. Reichman, Richard A. Friesner, Charles E. Miller, and Joseph S. Francisco. "Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction." Journal of the American Chemical Society, 2020, 142(24), 10806–10813.
Noncovalently bound anions
Shiv Upadhyay, Amanda Dumi, James Shee, and Kenneth D. Jordan. “The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions.” The Journal of Chemical Physics, 2020, 153(22), 224118.
Hongxia Hao, James Shee, Shiv Upadhyay, Can Ataca, Kenneth D. Jordan, and Brenda M. Rubenstein. "Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods." The Journal of Physical Chemistry Letters, 2018, 9(21), 6185–6190.