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Hiroya Nakata

Showing results (1-10 of 39) with videos related to

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Journal of Computational Chemistry|April 12, 2019
Development of a new parameter optimization scheme for a reactive force field based on a machine learning approachHiroya Nakata, Shandan Bai
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 Fedorov
Journal of Computational Chemistry|October 10, 2018
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov
Journal of Chemical Theory and Computation|January 12, 2026
Autonomous Reaction Discovery of CO<sub>2</sub> Capture in Aqueous Ammonia through Active-Learning Neural NetworksHiroya Nakata, Cheol Ho Choi
Physical Chemistry Chemical Physics : PCCP|March 18, 2020
Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregationHiroya Nakata, Cheol Ho Choi
Physical Chemistry Chemical Physics : PCCP|June 13, 2019
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov
The 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 Fedorov
Methods 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 Fedorov
The 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 Fedorov
ACS Applied Materials & Interfaces|May 24, 2022
Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)<sub>3</sub> and Water on OH/Si(111)Hiroya Nakata, Michael Filatov Gulak, Cheol Ho Choi
Pageof 4

Showing results (1-10 of 39) with videos related to

Sort By:
Pageof 4
Journal of Computational Chemistry|April 12, 2019
Development of a new parameter optimization scheme for a reactive force field based on a machine learning approachHiroya Nakata, Shandan Bai
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 Fedorov
Journal of Computational Chemistry|October 10, 2018
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov
Journal of Chemical Theory and Computation|January 12, 2026
Autonomous Reaction Discovery of CO<sub>2</sub> Capture in Aqueous Ammonia through Active-Learning Neural NetworksHiroya Nakata, Cheol Ho Choi
Physical Chemistry Chemical Physics : PCCP|March 18, 2020
Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregationHiroya Nakata, Cheol Ho Choi
Physical Chemistry Chemical Physics : PCCP|June 13, 2019
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital methodHiroya Nakata, Dmitri G Fedorov
The 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 Fedorov
Methods 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 Fedorov
The 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 Fedorov
ACS Applied Materials & Interfaces|May 24, 2022
Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)<sub>3</sub> and Water on OH/Si(111)Hiroya Nakata, Michael Filatov Gulak, Cheol Ho Choi
Pageof 4