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Journal of Chemical Theory and Computation|February 8, 2023
Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G FedorovPhysical Chemistry Chemical Physics : PCCP|June 13, 2019
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital methodHiroya Nakata, Dmitri G FedorovJournal of Computational Chemistry|October 10, 2018
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital methodHiroya Nakata, Dmitri G FedorovThe Journal of Physical Chemistry. A|December 16, 2016
Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G FedorovMethods in Molecular Biology (Clifton, N.J.)|February 5, 2020
Geometry Optimization, Transition State Search, and Reaction Path Mapping Accomplished with the Fragment Molecular Orbital MethodHiroya Nakata, Dmitri G FedorovThe Journal of Chemical Physics|August 1, 2016
Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital methodHiroya Nakata, Yoshio Nishimoto, Dmitri G FedorovThe 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.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.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.Pageof 15