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Journal of Chemical Theory and Computation|October 26, 2022
Comparison of Density-Matrix Corrections to Density Functional TheoryDaniel Gibney, Jan-Niklas Boyn, David A MazziottiPhysical Review Letters|January 5, 2024
Universal Generalization of Density Functional Theory for Static CorrelationDaniel Gibney, Jan-Niklas Boyn, David A MazziottiThe Journal of Physical Chemistry Letters|February 3, 2022
Density Functional Theory Transformed into a One-Electron Reduced-Density-Matrix Functional Theory for the Capture of Static CorrelationDaniel Gibney, Jan-Niklas Boyn, David A MazziottiThe Journal of Physical Chemistry Letters|December 28, 2020
Toward a Resolution of the Static Correlation Problem in Density Functional Theory from Semidefinite ProgrammingDaniel Gibney, Jan-Niklas Boyn, David A MazziottiThe 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 matrixJan-Niklas Boyn, David A MazziottiJournal 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 TheoryDaniel Gibney, Jan-Niklas BoynThe Journal of Chemical Physics|May 21, 2022
Elucidating the molecular orbital dependence of the total electronic energy in multireference problemsJan-Niklas Boyn, David A MazziottiThe Journal of Physical Chemistry. A|September 18, 2025
Tunable Aromaticity and Biradical Character in Tetrathiafulvalene and Tetraselenafulvalene DerivativesDaniel Gibney, Jan-Niklas BoynThe Journal of Chemical Physics|April 9, 2021
Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equationJan-Niklas Boyn, David A MazziottiThe Journal of Physical Chemistry Letters|February 6, 2026
Disentangling Cooperative Electron Correlation and Primary Coordination Sphere Effects in [4Fe-4S]<sup>+</sup> Structural Isomerism and π-Acid ActivationShelby T Davis, Daniel Gibney, Jan-Niklas BoynPageof 17