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James Shee - Publications

Affiliations: 
2014- Chemistry Columbia University, New York, NY 
 2023- Rice University, Houston, TX 
Website:
https://profiles.rice.edu/faculty/james-shee
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33 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2025 Danilov D, Ganoe B, Munyi M, Shee J. Capturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave Functions. Journal of Chemical Theory and Computation. 21: 1136-1152. PMID 39817358 DOI: 10.1021/acs.jctc.4c01251  0.385
2025 Chung HTK, Schramm TK, Head-Gordon M, Shee J, Toste FD. Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes. Journal of the American Chemical Society. PMID 39746122 DOI: 10.1021/jacs.4c16027  0.411
2024 Alavi A, Allen M, Atalar K, Berkelbach TC, Booth GH, Burton HGA, Chan GK, Craciunescu L, Danilov D, Dobrautz W, Evangelista FA, Filip MA, Giner E, Greene-Diniz G, Grüneis A, ... ... Shee J, et al. Stochastic and low-scaling techniques: general discussion. Faraday Discussions. PMID 39404254 DOI: 10.1039/d4fd90042a  0.723
2024 Abraham V, Atalar K, Berard KO, Booth GH, Burton HGA, Chan GK, Evangelista FA, Filip MA, Giner E, Gunasekera A, Knowles PJ, Lepetit MB, Liao K, Loos PF, Magnusson E, ... ... Shee J, et al. Novel perturbative and variational methods for stronger correlations: general discussion. Faraday Discussions. PMID 39378043 DOI: 10.1039/d4fd90041c  0.732
2024 Motta M, Sung KJ, Shee J. Quantum Algorithms for the Variational Optimization of Correlated Electronic States with Stochastic Reconfiguration and the Linear Method. The Journal of Physical Chemistry. A. 128: 8762-8776. PMID 39348598 DOI: 10.1021/acs.jpca.4c02847  0.328
2024 Ganoe B, Shee J. On the notion of strong correlation in electronic structure theory. Faraday Discussions. PMID 39072670 DOI: 10.1039/d4fd00066h  0.348
2023 Carter-Fenk K, Shee J, Head-Gordon M. Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory. The Journal of Chemical Physics. 159. PMID 37933781 DOI: 10.1063/5.0174923  0.468
2023 Motta M, Sung KJ, Whaley KB, Head-Gordon M, Shee J. Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure. Chemical Science. 14: 11213-11227. PMID 37860666 DOI: 10.1039/d3sc02516k  0.53
2023 Neugebauer H, Vuong HT, Weber JL, Friesner RA, Shee J, Hansen A. Toward Benchmark-Quality Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC. Journal of Chemical Theory and Computation. PMID 37655473 DOI: 10.1021/acs.jctc.3c00617  0.615
2023 Zhang W, Walser-Kuntz R, Tracy JS, Schramm TK, Shee J, Head-Gordon M, Chen G, Helms BA, Sanford MS, Toste FD. Indolo[2,3-]quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries. Journal of the American Chemical Society. 145: 18877-18887. PMID 37585274 DOI: 10.1021/jacs.3c05210  0.375
2023 Hoberg C, Talbot JJ, Shee J, Ockelmann T, Das Mahanta D, Novelli F, Head-Gordon M, Havenith M. Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine. Chemical Science. 14: 4048-4058. PMID 37063810 DOI: 10.1039/d2sc07126f  0.435
2023 Shee J, Weber JL, Reichman DR, Friesner RA, Zhang S. 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. 158: 140901. PMID 37061483 DOI: 10.1063/5.0134009  0.721
2022 Rettig A, Shee J, Lee J, Head-Gordon M. Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory. Journal of Chemical Theory and Computation. PMID 36050889 DOI: 10.1021/acs.jctc.2c00641  0.519
2022 Arsenault EA, Guerra WD, Shee J, Reyes Cruz EA, Yoneda Y, Wadsworth BL, Odella E, Urrutia MN, Kodis G, Moore GF, Head-Gordon M, Moore AL, Moore TA, Fleming GR. Concerted Electron-Nuclear Motion in Proton-Coupled Electron Transfer-Driven Grotthuss-Type Proton Translocation. The Journal of Physical Chemistry Letters. 4479-4485. PMID 35575065 DOI: 10.1021/acs.jpclett.2c00585  0.429
2022 Weber JL, Vuong H, Devlaminck PA, Shee J, Lee J, Reichman DR, Friesner RA. A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 35507769 DOI: 10.1021/acs.jctc.2c00111  0.701
2022 Rudshteyn B, Weber JL, Coskun D, Devlaminck PA, Zhang S, Reichman DR, Shee J, Friesner RA. Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Toward Benchmark Quantum Chemistry for Transition Metals. Journal of Chemical Theory and Computation. PMID 35377642 DOI: 10.1021/acs.jctc.1c01071  0.754
2021 Shee J, Loipersberger M, Rettig A, Lee J, Head-Gordon M. 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. The Journal of Physical Chemistry Letters. 12: 12084-12097. PMID 34910484 DOI: 10.1021/acs.jpclett.1c03468  0.495
2021 Shee J, Loipersberger M, Hait D, Lee J, Head-Gordon M. Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition. The Journal of Chemical Physics. 154: 194109. PMID 34240907 DOI: 10.1063/5.0047386  0.526
2021 Yoneda Y, Mora SJ, Shee J, Wadsworth BL, Arsenault EA, Hait D, Kodis G, Gust D, Moore GF, Moore AL, Head-Gordon M, Moore TA, Fleming GR. Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer. Journal of the American Chemical Society. PMID 33601880 DOI: 10.1021/jacs.0c10626  0.47
2020 Weber JL, Churchill EM, Jockusch S, Arthur EJ, Pun AB, Zhang S, Friesner RA, Campos LM, Reichman DR, Shee J. prediction of annihilators for triplet-triplet annihilation upconversion auxiliary-field quantum Monte Carlo. Chemical Science. 12: 1068-1079. PMID 34163873 DOI: 10.1039/d0sc03381b  0.712
2020 Upadhyay S, Dumi A, Shee J, Jordan KD. The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions. The Journal of Chemical Physics. 153: 224118. PMID 33317292 DOI: 10.1063/5.0030942  0.331
2020 Fallon KJ, Churchill EM, Sanders SN, Shee J, Weber JL, Meir R, Jockusch S, Reichman DR, Sfeir MY, Congreve DN, Campos LM. Molecular Engineering of Chromophores to Enable Triplet-Triplet Annihilation Upconversion. Journal of the American Chemical Society. PMID 33174728 DOI: 10.1021/jacs.0c06386  0.534
2020 Shee J, Head-Gordon M. 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. PMID 32816472 DOI: 10.1021/Acs.Jctc.0C00635  0.503
2020 Kumar M, Shee J, Rudshteyn B, Reichman DR, Friesner RA, Miller CE, Francisco JS. Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction. Journal of the American Chemical Society. PMID 32431151 DOI: 10.1021/Jacs.0C02360  0.754
2020 Roy PP, Shee J, Arsenault EA, Yoneda Y, Feuling K, Head-Gordon M, Fleming GR. Solvent Mediated Excited State Proton Transfer in Indigo Carmine. The Journal of Physical Chemistry Letters. PMID 32370505 DOI: 10.1021/Acs.Jpclett.0C00946  0.428
2020 Rudshteyn B, Coskun D, Weber JL, Arthur EJ, Zhang S, Reichman DR, Friesner RA, Shee J. Predicting Ligand-Dissociation Energies of 3 Coordination Complexes with Auxiliary-Field Quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 32293882 DOI: 10.1021/Acs.Jctc.0C00070  0.745
2020 Li G, Rudshteyn B, Shee J, Weber JL, Coskun D, Bochevarov AD, Friesner RA. Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiment and Benchmark Quantum Chemical Calculations. Journal of Chemical Theory and Computation. PMID 32150400 DOI: 10.1021/Acs.Jctc.9B00875  0.739
2019 Shee J, Arthur EJ, Zhang S, Reichman DR, Friesner RA. Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 31381324 DOI: 10.1021/Acs.Jctc.9B00534  0.72
2019 Motta M, Shee J, Zhang S, Chan GK. Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition. Journal of Chemical Theory and Computation. PMID 31091103 DOI: 10.1021/Acs.Jctc.8B00996  0.644
2019 Shee J, Rudshteyn B, Arthur EJ, Zhang S, Reichman DR, Friesner RA. 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. PMID 30883110 DOI: 10.1021/Acs.Jctc.9B00083  0.81
2018 Hao H, Shee J, Upadhyay S, Ataca C, Jordan KD, Rubenstein B. Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods. The Journal of Physical Chemistry Letters. PMID 30299101 DOI: 10.1021/Acs.Jpclett.8B02733  0.732
2018 Shee J, Arthur EJ, Zhang S, Reichman DR, Friesner RA. Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units. Journal of Chemical Theory and Computation. PMID 29897748 DOI: 10.1021/Acs.Jctc.8B00342  0.699
2017 Shee J, Zhang S, Reichman DR, Friesner RA. Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo. Journal of Chemical Theory and Computation. PMID 28481546 DOI: 10.1021/Acs.Jctc.7B00224  0.725
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