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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