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Faraday Discussions
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July 29, 2024
On the notion of strong correlation in electronic structure theory
Brad Ganoe, James Shee
Journal of Chemical Theory and Computation
|
August 21, 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
The Journal of Physical Chemistry. A
|
September 30, 2024
Quantum Algorithms for the Variational Optimization of Correlated Electronic States with Stochastic Reconfiguration and the Linear Method
Mario Motta, Kevin J Sung, James Shee
Journal of Chemical Theory and Computation
|
December 16, 2025
Noncovalent Interaction Energies with Phaseless Auxiliary-Field Quantum Monte Carlo
Devesh Awasthi, Leon Otis, Emily Huang, et al.
Journal of Chemical Theory and Computation
|
January 16, 2025
Capturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave Functions
Don Danilov, Brad Ganoe, Mark Munyi, et al.
The Journal of Chemical Physics
|
November 7, 2023
Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory
Kevin Carter-Fenk, James Shee, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
October 24, 2025
A Scalable Route to First-Order Response Properties with Correlated Sampling Phaseless Auxiliary-Field Quantum Monte Carlo
Leon Otis, Saisrinivas Gudivada, Marvin Friede, et al.
The Journal of Chemical Physics
|
December 15, 2020
The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions
Shiv Upadhyay, Amanda Dumi, James Shee, et al.
Journal of Chemical Theory and Computation
|
September 2, 2022
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory
Adam Rettig, James Shee, Joonho Lee, et al.
Journal of Chemical Theory and Computation
|
May 16, 2019
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition
Mario Motta, James Shee, Shiwei Zhang, et al.
Page
of 4
Search research articles
Search
Showing results (1-10 of 38) with videos related to
Sort By:
Page
of 4
Faraday Discussions
|
July 29, 2024
On the notion of strong correlation in electronic structure theory
Brad Ganoe, James Shee
Journal of Chemical Theory and Computation
|
August 21, 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
The Journal of Physical Chemistry. A
|
September 30, 2024
Quantum Algorithms for the Variational Optimization of Correlated Electronic States with Stochastic Reconfiguration and the Linear Method
Mario Motta, Kevin J Sung, James Shee
Journal of Chemical Theory and Computation
|
December 16, 2025
Noncovalent Interaction Energies with Phaseless Auxiliary-Field Quantum Monte Carlo
Devesh Awasthi, Leon Otis, Emily Huang, et al.
Journal of Chemical Theory and Computation
|
January 16, 2025
Capturing Strong Correlation in Molecules with Phaseless Auxiliary-Field Quantum Monte Carlo Using Generalized Hartree-Fock Trial Wave Functions
Don Danilov, Brad Ganoe, Mark Munyi, et al.
The Journal of Chemical Physics
|
November 7, 2023
Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory
Kevin Carter-Fenk, James Shee, Martin Head-Gordon
The Journal of Physical Chemistry Letters
|
October 24, 2025
A Scalable Route to First-Order Response Properties with Correlated Sampling Phaseless Auxiliary-Field Quantum Monte Carlo
Leon Otis, Saisrinivas Gudivada, Marvin Friede, et al.
The Journal of Chemical Physics
|
December 15, 2020
The role of high-order electron correlation effects in a model system for non-valence correlation-bound anions
Shiv Upadhyay, Amanda Dumi, James Shee, et al.
Journal of Chemical Theory and Computation
|
September 2, 2022
Revisiting the Orbital Energy-Dependent Regularization of Orbital-Optimized Second-Order Møller-Plesset Theory
Adam Rettig, James Shee, Joonho Lee, et al.
Journal of Chemical Theory and Computation
|
May 16, 2019
Efficient Ab Initio Auxiliary-Field Quantum Monte Carlo Calculations in Gaussian Bases via Low-Rank Tensor Decomposition
Mario Motta, James Shee, Shiwei Zhang, et al.
Page
of 4