引用次数
引用: 973
H-指数: 16
I10-指数 : 21
出版物: 39
Electron-Nuclear Dynamics Accompanying Proton-Coupled Electron Transfer.
Yusuke Yoneda , Gary F. Moore , Gary F. Moore , Devens Gust
Journal of the American Chemical Society 143 ( 8) 3104 -3112
21
2021
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
Joonho Lee , Martin Head-Gordon , Martin Head-Gordon , Diptarka Hait
Journal of Chemical Physics 154 ( 19) 194109
22
2021
Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte Carlo.
Benjamin Rudshteyn , Dilek Coskun , John L. Weber , Evan J. Arthur
Journal of Chemical Theory and Computation 16 ( 5) 3041 -3054
14
2020
Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solvents Ranging from Hexanes to Acetonitrile.
James Shee , Martin Head-Gordon
Journal of Chemical Theory and Computation 16 ( 10) 6244 -6255
6
2020
Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte Carlo
James Shee , Shiwei Zhang , David R. Reichman , Richard A. Friesner
Journal of Chemical Theory and Computation 13 ( 6) 2667 -2680
19
2017
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao , James Shee , Shiv Upadhyay , Can Ataca
Journal of Physical Chemistry Letters 9 ( 21) 6185 -6190
19
2018
In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte Carlo
John L. Weber , Emily M. Churchill , Steffen Jockusch , Evan J. Arthur
Chemical Science 12 ( 3) 1068 -1079
2021
Solvent Mediated Excited State Proton Transfer in Indigo Carmine.
Partha Pratim Roy , James Shee , Eric A. Arsenault , Yusuke Yoneda
Journal of Physical Chemistry Letters 11 ( 10) 4156 -4162
7
2020
Molecular Engineering of Chromophores to Enable Triplet-Triplet Annihilation Upconversion.
Kealan J. Fallon , Emily M. Churchill , Samuel N. Sanders , James Shee
Journal of the American Chemical Society 142 ( 47) 19917 -19925
4
2020
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction.
Manoj Kumar , James Shee , Benjamin Rudshteyn , David R Reichman
Journal of the American Chemical Society 142 ( 24) 10806 -10813
5
2020
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
James Shee , Evan J. Arthur , Shiwei Zhang , David R. Reichman
Journal of Chemical Theory and Computation 14 ( 8) 4109 -4121
17
2018
Efficient ab initio auxiliary-field quantum Monte Carlo calculations in Gaussian bases via low-rank tensor decomposition
Mario Motta , James Shee , Shiwei Zhang , Garnet Kin-Lic Chan
Journal of Chemical Theory and Computation 15 ( 6) 3510 -3521
38
2019
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
James Shee , Benjamin Rudshteyn , Evan J. Arthur , Shiwei Zhang
Journal of Chemical Theory and Computation 15 ( 4) 2346 -2358
61
2019
Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations.
Guangqi Li , Benjamin Rudshteyn , James Shee , John L. Weber
Journal of Chemical Theory and Computation 16 ( 4) 2109 -2123
2020
Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte Carlo.
James Shee , Evan J. Arthur , Shiwei Zhang , David R. Reichman
Journal of Chemical Theory and Computation 15 ( 9) 4924 -4932
15
2019
Electrophotocatalysis with a Trisaminocyclopropenium Radical Dication
He Huang , Zack M. Strater , Michael Rauch , James Shee
Angewandte Chemie ange.201906381
138
2019
Calculation of metallocene ionization potentials via auxiliary field quantum Monte Carlo: Toward benchmark quantum chemistry for transition metals
Benjamin Rudshteyn , John L Weber , Dilek Coskun , Pierre A Devlaminck
Journal of chemical theory and computation 18 ( 5) 2845 -2862
7
2022
A localized-orbital energy evaluation for auxiliary-field quantum Monte Carlo
John L Weber , Hung Vuong , Pierre A Devlaminck , James Shee
Journal of Chemical Theory and Computation 18 ( 6) 3447 -3459
3
2022
Concerted electron-nuclear motion in proton-coupled electron transfer-driven Grotthuss-type proton translocation
Eric A Arsenault , Walter D Guerra , James Shee , Edgar A Reyes Cruz
The journal of physical chemistry letters 13 ( 20) 4479 -4485
6
2022
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
James Shee , Matthias Loipersberger , Adam Rettig , Joonho Lee
The journal of physical chemistry letters 12 ( 50) 12084 -12097
52
2021