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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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27 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
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  0.487
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  0.562
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  0.648
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  0.386
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  0.455
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  0.738
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  0.545
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  0.443
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  0.717
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  0.749
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  0.525
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  0.551
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  0.491
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  0.735
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  0.368
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  0.56
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  0.533
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  0.757
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  0.452
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  0.738
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  0.732
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  0.741
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  0.666
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  0.819
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  0.752
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  0.714
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  0.744
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