引用次数
引用: 973
H-指数: 16
I10-指数 : 21
出版物: 39
Say no to optimization: A nonorthogonal quantum eigensolver
Unpil Baek , Diptarka Hait , James Shee , Oskar Leimkuhler
PRX Quantum 4 ( 3) 030307 -030307
24
2023
Revisiting the orbital energy-dependent regularization of orbital-optimized second-order Møller–Plesset theory
Adam Rettig , James Shee , Joonho Lee , Martin Head-Gordon
Journal of Chemical Theory and Computation 18 ( 9) 5382 -5392
15
2022
Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure
Mario Motta , Kevin J Sung , K Birgitta Whaley , Martin Head-Gordon
Chemical Science 14 ( 40) 11213 -11227
7
2023
Indolo [2, 3-b] quinoxaline as a Low Reduction Potential and High Stability Anolyte Scaffold for Nonaqueous Redox Flow Batteries
Wenhao Zhang , Ryan Walser-Kuntz , Jacob S Tracy , Tim K Schramm
Journal of the American Chemical Society 145 ( 34) 18877 -18887
3
2023
Programmable Simulations of Molecules and Materials with Reconfigurable Quantum Processors
Nishad Maskara , Stefan Ostermann , James Shee , Marcin Kalinowski
arXiv preprint arXiv:2312.02265
2
2023
Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory
Kevin Carter-Fenk , James Shee , Martin Head-Gordon
The Journal of chemical physics 159 ( 17)
2
2023
Caught in the act: real-time observation of the solvent response that promotes excited-state proton transfer in pyranine
Claudius Hoberg , Justin J Talbot , James Shee , Thorsten Ockelmann
Chemical science 14 ( 15) 4048 -4058
2
2023
Caught in the act: Observation of the solvent response triggered by excited-state proton transfer in real time
Claudius Hoberg , Thorsten Ockelmann , James Shee , Patrick Balzerowski
1
2022
Quantum Simulation of Strongly Correlated Molecules with Rydberg Atom Arrays
Stefan Ostermann , Nishad Maskara , James Shee , Marcin Kalinowski
APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts 2023 Z09. 005 -Z09. 005
2023
On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond
James Shee , John L Weber , David R Reichman , Richard A Friesner
The Journal of Chemical Physics 158 ( 14)
15
2023
Supporting Information: 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
ORCA 19
Benjamin Rudshteyn , John L Weber , Dilek Coskun , Pierre A Devlaminck
Predicting the electron binding energies of dipole-bound anions via quantum Monte Carlo
Brenda Rubenstein , Hongxia Hao , James Shee , Shiv Upadhyay
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257
2019
The Role of High-Order Electron Correlation Effects in a Model System for Non-valence Correlation-bound Anions
Shiv Upadhyay , Amanda Dumi , James Shee , Kenneth D Jordan
arXiv preprint arXiv:2010.00080
5
2020
Toward Benchmark-Quality Ab Initio Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD (T) and ph-AFQMC
Hagen Neugebauer , Hung T Vuong , John L Weber , Richard A Friesner
Journal of Chemical Theory and Computation 19 ( 18) 6208 -6225
9
2023
On the notion of strong correlation in electronic structure theory
Brad Ganoe , James Shee
Faraday Discussions
2024
Towards an Accurate Description of Strongly Correlated Chemical Systems with Phaseless Auxiliary-Field Quantum Monte Carlo: Methodological Advances and Applications
James Shee
Columbia University
2019
Solvent Assisted Excited State Proton Transfer in Indigo Carmine Investigated by Two-Dimensional Electronic-Vibrational Spectroscopy
G. R. Fleming , Y. Yoneda , M. Head-Gordon , J. Shee
The 22nd International Conference on Ultrafast Phenomena 2020
2020
Caught in the act: Excited-state Proton Transfer to the solvent followed in real time by non-linear THz spectroscopy
P. Balzerowski , F. Novelli , M. Havenith , M. Head-Gordon
international conference on infrared, millimeter, and terahertz waves
2020