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James Shee
James Shee
Assistant Professor of Chemistry, Rice University
Bestätigte E-Mail-Adresse bei rice.edu - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
2262019
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
892019
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
642020
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
582021
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
552021
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
532019
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
522019
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
512018
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
462017
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
382020
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
332021
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
332018
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
312020
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
292020
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
272022
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
262023
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
182023
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
172022
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
152023
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
152021
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