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Hiroya Nakata

Showing results (11-20 of 39) with videos related to

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International Journal of Molecular Sciences|April 30, 2021
Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory MethodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.
Physical Chemistry Chemical Physics : PCCP|July 28, 2020
Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory methodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.
The Journal of Physical Chemistry Letters|December 2, 2015
Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital MethodYoshio Nishimoto, Hiroya Nakata, Dmitri G Fedorov, et al.
The Journal of Physical Chemistry. A|September 9, 2020
Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory MethodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.
The Journal of Physical Chemistry. A|June 8, 2012
New reaction model for O-O bond formation and O2 evolution catalyzed by dinuclear manganese complexMakoto Hatakeyama, Hiroya Nakata, Masamitsu Wakabayashi, et al.
Journal of Chemical Theory and Computation|February 9, 2023
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic SimulationHiroya Nakata, Hirotaka Kitoh-Nishioka, Wakana Sakai, et al.
Molecular Informatics|August 5, 2016
Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital MethodDavid Simoncini, Hiroya Nakata, Koji Ogata, et al.
The Journal of Physical Chemistry. A|October 17, 2024
UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFTKonstantin Komarov, Minseok Oh, Hiroya Nakata, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Simulations of Raman Spectra Using the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Satoshi Yokojima, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Takeshi Nagata, et al.
Pageof 4

Showing results (11-20 of 39) with videos related to

Sort By:
Pageof 4
International Journal of Molecular Sciences|April 30, 2021
Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory MethodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.
Physical Chemistry Chemical Physics : PCCP|July 28, 2020
Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory methodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.
The Journal of Physical Chemistry Letters|December 2, 2015
Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital MethodYoshio Nishimoto, Hiroya Nakata, Dmitri G Fedorov, et al.
The Journal of Physical Chemistry. A|September 9, 2020
Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory MethodMichael Filatov, Seunghoon Lee, Hiroya Nakata, et al.
The Journal of Physical Chemistry. A|June 8, 2012
New reaction model for O-O bond formation and O2 evolution catalyzed by dinuclear manganese complexMakoto Hatakeyama, Hiroya Nakata, Masamitsu Wakabayashi, et al.
Journal of Chemical Theory and Computation|February 9, 2023
Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic SimulationHiroya Nakata, Hirotaka Kitoh-Nishioka, Wakana Sakai, et al.
Molecular Informatics|August 5, 2016
Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital MethodDavid Simoncini, Hiroya Nakata, Koji Ogata, et al.
The Journal of Physical Chemistry. A|October 17, 2024
UMRSF-TDDFT: Unrestricted Mixed-Reference Spin-Flip-TDDFTKonstantin Komarov, Minseok Oh, Hiroya Nakata, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Simulations of Raman Spectra Using the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Satoshi Yokojima, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G Fedorov, Takeshi Nagata, et al.
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