| Electrophotocatalysis with a trisaminocyclopropenium radical dication H Huang, ZM Strater, M Rauch, J Shee, TJ Sisto, C Nuckolls, TH Lambert Angewandte Chemie International Edition 58 (38), 13318-13322, 2019 | 229 | 2019 |
| On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo … J Shee, B Rudshteyn, EJ Arthur, S Zhang, DR Reichman, RA Friesner Journal of chemical theory and computation 15 (4), 2346-2358, 2019 | 89 | 2019 |
| Molecular engineering of chromophores to enable triplet–triplet annihilation upconversion KJ Fallon, EM Churchill, SN Sanders, J Shee, JL Weber, R Meir, ... Journal of the American Chemical Society 142 (47), 19917-19925, 2020 | 64 | 2020 |
| Regularized second-order Møller–Plesset theory: A more accurate alternative to conventional MP2 for noncovalent interactions and transition metal thermochemistry for the same … J Shee, M Loipersberger, A Rettig, J Lee, M Head-Gordon The journal of physical chemistry letters 12 (50), 12084-12097, 2021 | 62 | 2021 |
| Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition J Shee, M Loipersberger, D Hait, J Lee, M Head-Gordon The Journal of chemical physics 154 (19), 2021 | 56 | 2021 |
| Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition M Motta, J Shee, S Zhang, GKL Chan Journal of chemical theory and computation 15 (6), 3510-3521, 2019 | 53 | 2019 |
| Singlet–triplet energy gaps of organic biradicals and polyacenes with auxiliary-field quantum Monte Carlo J Shee, EJ Arthur, S Zhang, DR Reichman, RA Friesner Journal of chemical theory and computation 15 (9), 4924-4932, 2019 | 52 | 2019 |
| Phaseless auxiliary-field quantum Monte Carlo on graphical processing units J Shee, EJ Arthur, S Zhang, DR Reichman, RA Friesner Journal of chemical theory and computation 14 (8), 4109-4121, 2018 | 51 | 2018 |
| Chemical transformations approaching chemical accuracy via correlated sampling in auxiliary-field quantum Monte Carlo J Shee, S Zhang, DR Reichman, RA Friesner Journal of chemical theory and computation 13 (6), 2667-2680, 2017 | 46 | 2017 |
| Solvent mediated excited state proton transfer in Indigo Carmine PP Roy, J Shee, EA Arsenault, Y Yoneda, K Feuling, M Head-Gordon, ... The journal of physical chemistry letters 11 (10), 4156-4162, 2020 | 39 | 2020 |
| Electron–nuclear dynamics accompanying proton-coupled electron transfer Y Yoneda, SJ Mora, J Shee, BL Wadsworth, EA Arsenault, D Hait, G Kodis, ... Journal of the American Chemical Society 143 (8), 3104-3112, 2021 | 35 | 2021 |
| Accurate predictions of electron binding energies of dipole-bound anions via quantum Monte Carlo methods H Hao, J Shee, S Upadhyay, C Ataca, KD Jordan, BM Rubenstein The journal of physical chemistry letters 9 (21), 6185-6190, 2018 | 33 | 2018 |
| Predicting ligand-dissociation energies of 3d coordination complexes with auxiliary-field quantum Monte Carlo B Rudshteyn, D Coskun, JL Weber, EJ Arthur, S Zhang, DR Reichman, ... Journal of Chemical Theory and Computation 16 (5), 3041-3054, 2020 | 31 | 2020 |
| Predicting excitation energies of twisted intramolecular charge-transfer states with the time-dependent density functional theory: Comparison with experimental measurements in … J Shee, M Head-Gordon Journal of chemical theory and computation 16 (10), 6244-6255, 2020 | 29 | 2020 |
| Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: toward benchmark quantum chemistry for transition metals B Rudshteyn, JL Weber, D Coskun, PA Devlaminck, S Zhang, ... Journal of chemical theory and computation 18 (5), 2845-2862, 2022 | 27 | 2022 |
| Say no to optimization: A nonorthogonal quantum eigensolver U Baek, D Hait, J Shee, O Leimkuhler, WJ Huggins, TF Stetina, ... PRX Quantum 4 (3), 030307, 2023 | 26 | 2023 |
| On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond J Shee, JL Weber, DR Reichman, RA Friesner, S Zhang The Journal of Chemical Physics 158 (14), 2023 | 18 | 2023 |
| Revisiting the orbital energy-dependent regularization of orbital-optimized second-order Møller–Plesset theory A Rettig, J Shee, J Lee, M Head-Gordon Journal of chemical theory and computation 18 (9), 5382-5392, 2022 | 18 | 2022 |
| Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC H Neugebauer, HT Vuong, JL Weber, RA Friesner, J Shee, A Hansen Journal of Chemical Theory and Computation 19 (18), 6208-6225, 2023 | 17 | 2023 |
| In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo JL Weber, EM Churchill, S Jockusch, EJ Arthur, AB Pun, S Zhang, ... Chemical science 12 (3), 1068-1079, 2021 | 15 | 2021 |
