Hiroya Nakata
Titel
Zitiert von
Zitiert von
Jahr
Recent developments in the general atomic and molecular electronic structure system
GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ...
The Journal of Chemical Physics 152 (15), 154102, 2020
1282020
Analytic second derivatives of the energy in the fragment molecular orbital method
H Nakata, T Nagata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura
The Journal of chemical physics 138 (16), 164103, 2013
412013
Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
H Nakata, DG Fedorov, T Nagata, S Yokojima, K Ogata, K Kitaura, ...
The Journal of chemical physics 137 (4), 044110, 2012
382012
Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
Y Nishimoto, H Nakata, DG Fedorov, S Irle
The journal of physical chemistry letters 6 (24), 5034-5039, 2015
362015
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method
SR Pruitt, H Nakata, T Nagata, M Mayes, Y Alexeev, G Fletcher, ...
Journal of chemical theory and computation 12 (4), 1423-1435, 2016
332016
Analytic gradient for density functional theory based on the fragment molecular orbital method
KR Brorsen, F Zahariev, H Nakata, DG Fedorov, MS Gordon
Journal of Chemical Theory and Computation 10 (12), 5297-5307, 2014
332014
Simulations of Raman spectra using the fragment molecular orbital method
H Nakata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura
Journal of Chemical Theory and Computation 10 (9), 3689-3698, 2014
302014
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method
H Nakata, DG Fedorov, T Nagata, K Kitaura, S Nakamura
Journal of Chemical Theory and Computation 11 (7), 3053-3064, 2015
222015
Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method
H Nakata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura
Chemical Physics Letters 603, 67-74, 2014
212014
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems
H Nakata, DG Fedorov, S Yokojima, K Kitaura, M Sakurai, S Nakamura
The Journal of chemical physics 140 (14), 144101, 2014
192014
New Reaction Model for O–O Bond Formation and O2 Evolution Catalyzed by Dinuclear Manganese Complex
M Hatakeyama, H Nakata, M Wakabayashi, S Yokojima, S Nakamura
The Journal of Physical Chemistry A 116 (26), 7089-7097, 2012
192012
Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals
H Nakata, DG Fedorov, S Yokojima, K Kitaura, S Nakamura
Theoretical Chemistry Accounts 133 (5), 1-14, 2014
172014
Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach
H Nakata, S Bai
Journal of computational chemistry 40 (23), 2000-2012, 2019
162019
Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method
H Nakata, MW Schmidt, DG Fedorov, K Kitaura, S Nakamura, MS Gordon
The Journal of Physical Chemistry A 118 (41), 9762-9771, 2014
162014
Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)
S Lee, EE Kim, H Nakata, S Lee, CH Choi
The Journal of chemical physics 150 (18), 184111, 2019
152019
Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method
D Simoncini, H Nakata, K Ogata, S Nakamura, KYJ Zhang
Molecular Informatics 34 (2‐3), 97-104, 2015
142015
Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method
H Nakata, DG Fedorov
The Journal of Physical Chemistry A 120 (49), 9794-9804, 2016
132016
Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method
H Nakata, Y Nishimoto, DG Fedorov
The Journal of Chemical Physics 145 (4), 044113, 2016
122016
Extension of the fragment molecular orbital method to treat large open-shell systems in solution
H Nakata, DG Fedorov, K Kitaura, S Nakamura
Chemical Physics Letters 635, 86-92, 2015
122015
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method
H Nakata, DG Fedorov, F Zahariev, MW Schmidt, K Kitaura, MS Gordon, ...
The Journal of chemical physics 142 (12), 124101, 2015
112015
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