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The Journal of Chemical Physics
|
February 21, 2025
Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver
J Wayne Mullinax, Norm M Tubman
The Journal of Physical Chemistry. A
|
October 25, 2022
Modeling Singlet Oxygen-Induced Degradation Pathways Including Environmental Effects of 1,2-Dimethoxyethane in Li-O<sub>2</sub> Batteries through Density Functional Theory
J Wayne Mullinax, Charles W Bauschlicher, John W Lawson
Journal of Chemical Theory and Computation
|
November 18, 2015
Can density cumulant functional theory describe static correlation effects?
J Wayne Mullinax, Alexander Yu Sokolov, Henry F Schaefer
The Journal of Physical Chemistry. A
|
April 6, 2021
Reaction of Singlet Oxygen with the Ethylene Group: Implications for Electrolyte Stability in Li-Ion and Li-O<sub>2</sub> Batteries
J Wayne Mullinax, Charles W Bauschlicher, John W Lawson
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
April 12, 2013
Tetragermacyclobutadiene: energetically disfavored with respect to its structural isomers
J Wayne Mullinax, David S Hollman, Henry F Schaefer
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 23, 2014
Conical intersections and low-lying electronic states of tetrafluoroethylene
J Wayne Mullinax, Alexander Yu Sokolov, Henry F Schaefer
Journal of Chemical Theory and Computation
|
November 30, 2018
Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation
J Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 9, 2016
Intermolecular interactions and proton transfer in the hydrogen halide-superoxide anion complexes
Sebastian J R Lee, J Wayne Mullinax, Henry F Schaefer
Journal of Chemical Theory and Computation
|
April 9, 2025
Classical Preoptimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
J Wayne Mullinax, Panagiotis G Anastasiou, Jeffrey Larson, et al.
Journal of Chemical Theory and Computation
|
September 26, 2019
Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory
J Wayne Mullinax, Elvis Maradzike, Lauren N Koulias, et al.
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of 2
Search research articles
Search
Showing results (1-10 of 14) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
February 21, 2025
Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver
J Wayne Mullinax, Norm M Tubman
The Journal of Physical Chemistry. A
|
October 25, 2022
Modeling Singlet Oxygen-Induced Degradation Pathways Including Environmental Effects of 1,2-Dimethoxyethane in Li-O<sub>2</sub> Batteries through Density Functional Theory
J Wayne Mullinax, Charles W Bauschlicher, John W Lawson
Journal of Chemical Theory and Computation
|
November 18, 2015
Can density cumulant functional theory describe static correlation effects?
J Wayne Mullinax, Alexander Yu Sokolov, Henry F Schaefer
The Journal of Physical Chemistry. A
|
April 6, 2021
Reaction of Singlet Oxygen with the Ethylene Group: Implications for Electrolyte Stability in Li-Ion and Li-O<sub>2</sub> Batteries
J Wayne Mullinax, Charles W Bauschlicher, John W Lawson
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
April 12, 2013
Tetragermacyclobutadiene: energetically disfavored with respect to its structural isomers
J Wayne Mullinax, David S Hollman, Henry F Schaefer
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 23, 2014
Conical intersections and low-lying electronic states of tetrafluoroethylene
J Wayne Mullinax, Alexander Yu Sokolov, Henry F Schaefer
Journal of Chemical Theory and Computation
|
November 30, 2018
Analytic Energy Gradients for Variational Two-Electron Reduced-Density Matrix Methods within the Density Fitting Approximation
J Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 9, 2016
Intermolecular interactions and proton transfer in the hydrogen halide-superoxide anion complexes
Sebastian J R Lee, J Wayne Mullinax, Henry F Schaefer
Journal of Chemical Theory and Computation
|
April 9, 2025
Classical Preoptimization Approach for ADAPT-VQE: Maximizing the Potential of High-Performance Computing Resources to Improve Quantum Simulation of Chemical Applications
J Wayne Mullinax, Panagiotis G Anastasiou, Jeffrey Larson, et al.
Journal of Chemical Theory and Computation
|
September 26, 2019
Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory
J Wayne Mullinax, Elvis Maradzike, Lauren N Koulias, et al.
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of 2