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Journal of Chemical Theory and Computation
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March 19, 2019
On Achieving High Accuracy in Quantum Chemical Calculations of 3 d 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, et al.
Journal of Chemical Theory and Computation
|
September 1, 2023
Toward Benchmark-Quality <i>Ab Initio</i> Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC
Hagen Neugebauer, Hung T Vuong, John L Weber, et al.
Journal of the American Chemical Society
|
January 2, 2025
Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes
H T Katie Chung, Tim K Schramm, Martin Head-Gordon, et al.
Journal of Chemical Theory and Computation
|
March 3, 2026
Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
Hung T Vuong, Ankit Mahajan, John L Weber, et al.
Journal of Chemical Theory and Computation
|
March 10, 2020
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, et al.
Angewandte Chemie (International Ed. in English)
|
July 16, 2019
Electrophotocatalysis with a Trisaminocyclopropenium Radical Dication
He Huang, Zack M Strater, Michael Rauch, et al.
Journal of Chemical Theory and Computation
|
May 4, 2022
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo
John L Weber, Hung Vuong, Pierre A Devlaminck, et al.
The Journal of Physical Chemistry Letters
|
May 7, 2020
Solvent Mediated Excited State Proton Transfer in Indigo Carmine
Partha Pratim Roy, James Shee, Eric A Arsenault, et al.
Journal of the American Chemical Society
|
May 21, 2020
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction
Manoj Kumar, James Shee, Benjamin Rudshteyn, et al.
Chemical Science
|
April 17, 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, et al.
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Search research articles
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Showing results (21-30 of 38) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
March 19, 2019
On Achieving High Accuracy in Quantum Chemical Calculations of 3 d 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, et al.
Journal of Chemical Theory and Computation
|
September 1, 2023
Toward Benchmark-Quality <i>Ab Initio</i> Predictions for 3d Transition Metal Electrocatalysts: A Comparison of CCSD(T) and ph-AFQMC
Hagen Neugebauer, Hung T Vuong, John L Weber, et al.
Journal of the American Chemical Society
|
January 2, 2025
Regioisomeric Engineering for Multicharge and Spin Stabilization in Two-Electron Organic Catholytes
H T Katie Chung, Tim K Schramm, Martin Head-Gordon, et al.
Journal of Chemical Theory and Computation
|
March 3, 2026
Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal Complexes
Hung T Vuong, Ankit Mahajan, John L Weber, et al.
Journal of Chemical Theory and Computation
|
March 10, 2020
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, et al.
Angewandte Chemie (International Ed. in English)
|
July 16, 2019
Electrophotocatalysis with a Trisaminocyclopropenium Radical Dication
He Huang, Zack M Strater, Michael Rauch, et al.
Journal of Chemical Theory and Computation
|
May 4, 2022
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo
John L Weber, Hung Vuong, Pierre A Devlaminck, et al.
The Journal of Physical Chemistry Letters
|
May 7, 2020
Solvent Mediated Excited State Proton Transfer in Indigo Carmine
Partha Pratim Roy, James Shee, Eric A Arsenault, et al.
Journal of the American Chemical Society
|
May 21, 2020
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone Reaction
Manoj Kumar, James Shee, Benjamin Rudshteyn, et al.
Chemical Science
|
April 17, 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, et al.
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of 4