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Journal of Chemical Theory and Computation
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May 12, 2025
Benchmarking and Contrasting Exchange-Correlation Functional Differences in Response to Static Correlation in Unrestricted Kohn-Sham and a Hybrid 1-Electron Reduced Density Matrix Functional Theory
Daniel Gibney, Jan-Niklas Boyn
The Journal of Physical Chemistry. A
|
September 18, 2025
Tunable Aromaticity and Biradical Character in Tetrathiafulvalene and Tetraselenafulvalene Derivatives
Daniel Gibney, Jan-Niklas Boyn
The Journal of Chemical Physics
|
April 15, 2019
Sparse non-orthogonal wave function expansions from the extension of the generalized Pauli constraints to the two-electron reduced density matrix
Jan-Niklas Boyn, David A Mazziotti
The Journal of Chemical Physics
|
May 21, 2022
Elucidating the molecular orbital dependence of the total electronic energy in multireference problems
Jan-Niklas Boyn, David A Mazziotti
The Journal of Chemical Physics
|
December 9, 2024
Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations
Jan-Niklas Boyn, Emily A Carter
Journal of the American Chemical Society
|
September 6, 2023
Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations
Jan-Niklas Boyn, Emily A Carter
The Journal of Chemical Physics
|
April 9, 2021
Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation
Jan-Niklas Boyn, David A Mazziotti
The Journal of Physical Chemistry. B
|
December 12, 2023
Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations
Jan-Niklas Boyn, Emily A Carter
Journal of Chemical Theory and Computation
|
October 26, 2022
Comparison of Density-Matrix Corrections to Density Functional Theory
Daniel Gibney, Jan-Niklas Boyn, David A Mazziotti
Physical Review Letters
|
January 5, 2024
Universal Generalization of Density Functional Theory for Static Correlation
Daniel Gibney, Jan-Niklas Boyn, David A Mazziotti
Page
of 4
Search research articles
Search
Showing results (1-10 of 38) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
May 12, 2025
Benchmarking and Contrasting Exchange-Correlation Functional Differences in Response to Static Correlation in Unrestricted Kohn-Sham and a Hybrid 1-Electron Reduced Density Matrix Functional Theory
Daniel Gibney, Jan-Niklas Boyn
The Journal of Physical Chemistry. A
|
September 18, 2025
Tunable Aromaticity and Biradical Character in Tetrathiafulvalene and Tetraselenafulvalene Derivatives
Daniel Gibney, Jan-Niklas Boyn
The Journal of Chemical Physics
|
April 15, 2019
Sparse non-orthogonal wave function expansions from the extension of the generalized Pauli constraints to the two-electron reduced density matrix
Jan-Niklas Boyn, David A Mazziotti
The Journal of Chemical Physics
|
May 21, 2022
Elucidating the molecular orbital dependence of the total electronic energy in multireference problems
Jan-Niklas Boyn, David A Mazziotti
The Journal of Chemical Physics
|
December 9, 2024
Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations
Jan-Niklas Boyn, Emily A Carter
Journal of the American Chemical Society
|
September 6, 2023
Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations
Jan-Niklas Boyn, Emily A Carter
The Journal of Chemical Physics
|
April 9, 2021
Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation
Jan-Niklas Boyn, David A Mazziotti
The Journal of Physical Chemistry. B
|
December 12, 2023
Characterizing the Mechanisms of Ca and Mg Carbonate Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations
Jan-Niklas Boyn, Emily A Carter
Journal of Chemical Theory and Computation
|
October 26, 2022
Comparison of Density-Matrix Corrections to Density Functional Theory
Daniel Gibney, Jan-Niklas Boyn, David A Mazziotti
Physical Review Letters
|
January 5, 2024
Universal Generalization of Density Functional Theory for Static Correlation
Daniel Gibney, Jan-Niklas Boyn, David A Mazziotti
Page
of 4