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Hiroya Nakata

Showing results (21-30 of 39) with videos related to

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The Journal of Chemical Physics|May 17, 2019
Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)Seunghoon Lee, Emma Eunji Kim, Hiroya Nakata, et al.
The Journal of Chemical Physics|April 6, 2026
Eliminating spin-asymmetric orbital instabilities of unrestricted MRSF-TDDFT via selective Jacobi rotationVladimir Makhnev, Woojin Park, Konstantin Komarov, et al.
Journal of Chemical Theory and Computation|November 20, 2015
Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital MethodKurt R Brorsen, Federico Zahariev, Hiroya Nakata, et al.
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.
Journal of Gastroenterology and Hepatology|August 12, 2004
Immunological rapid urease test using monoclonal antibody for Helicobacter pyloriHiroya Nakata, Hidekazu Itoh, Tadashi Ishiguchi, 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.
Pageof 4

Showing results (21-30 of 39) with videos related to

Sort By:
Pageof 4
The Journal of Chemical Physics|May 17, 2019
Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)Seunghoon Lee, Emma Eunji Kim, Hiroya Nakata, et al.
The Journal of Chemical Physics|April 6, 2026
Eliminating spin-asymmetric orbital instabilities of unrestricted MRSF-TDDFT via selective Jacobi rotationVladimir Makhnev, Woojin Park, Konstantin Komarov, et al.
Journal of Chemical Theory and Computation|November 20, 2015
Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital MethodKurt R Brorsen, Federico Zahariev, Hiroya Nakata, et al.
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.
Journal of Gastroenterology and Hepatology|August 12, 2004
Immunological rapid urease test using monoclonal antibody for Helicobacter pyloriHiroya Nakata, Hidekazu Itoh, Tadashi Ishiguchi, 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.
Pageof 4