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The Journal of Chemical Physics|April 17, 2014
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systemsHiroya Nakata, Dmitri G Fedorov, Satoshi Yokojima, et al.The Journal of Chemical Physics|May 3, 2013
Analytic second derivatives of the energy in the fragment molecular orbital methodHiroya Nakata, Takeshi Nagata, Dmitri G Fedorov, et al.Journal of Chemical Theory and Computation|December 17, 2019
FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital MethodDanil S Kaliakin, Hiroya Nakata, Yongbin Kim, et al.The Journal of Physical Chemistry. A|September 20, 2014
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital methodHiroya Nakata, Michael W Schmidt, Dmitri G Fedorov, et al.The Journal of Chemical Physics|August 3, 2012
Unrestricted Hartree-Fock based on the fragment molecular orbital method: energy and its analytic gradientHiroya Nakata, Dmitri G Fedorov, Takeshi Nagata, et al.The Journal of Chemical Physics|April 3, 2015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov, Federico Zahariev, et al.The Journal of Chemical Physics|December 22, 2022
Parametrized quantum-mechanical approaches combined with the fragment molecular orbital methodDmitri G FedorovPhysical Chemistry Chemical Physics : PCCP|June 26, 2024
Partition analysis of dipole moments in solution applied to functional groups in polypeptide motifsDmitri G FedorovThe Journal of Physical Chemistry. A|February 1, 2024
Analysis of Site Energies and Excitonic Couplings: The Role of Symmetry and PolarizationDmitri G FedorovThe Journal of Physical Chemistry. A|October 2, 2023
Site-Specific Ionization Potentials and Electron Affinities in Large Molecular Systems at Coupled Cluster LevelDmitri G FedorovPageof 15