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Molecules (Basel, Switzerland)|September 28, 2024
Why Does the Optimal Tuning Method of the Range Separation Parameter of a Long-Range Corrected Density Functional Fail in Intramolecular Charge Transfer Excitation Calculations?Han-Seok Bae, Dae-Hwan Ahn, Jong-Won SongThe Journal of Physical Chemistry. A|April 20, 2021
Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) FunctionalsKimihiko Hirao, Han-Seok Bae, Jong-Won Song, et al.The Journal of Physical Chemistry. A|September 9, 2020
Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected FunctionalsKimihiko Hirao, Bun Chan, Jong-Won Song, et al.Journal of Physics. Condensed Matter : an Institute of Physics Journal|February 14, 2022
Vertical ionization potential benchmarks from Koopmans prediction of Kohn-Sham theory with long-range corrected (LC) functionalKimihiko Hirao, Han-Seok Bae, Jong-Won Song, et al.The Journal of Physical Chemistry. A|December 4, 2020
Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected FunctionalsKimihiko Hirao, Takahito Nakajima, Bun Chan, et al.Pageof 1