H. Nakata

发表

Recent developments in the general atomic and molecular electronic structure system.

Michael W. Schmidt, Alistair P. Rendell, Bryce M. Westheimer, 2020, The Journal of chemical physics.

Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics

D. Fedorov, H. Nakata, 2020 .

Analytic second derivatives of the energy in the fragment molecular orbital method.

Shinichiro Nakamura, Kazuo Kitaura, Satoshi Yokojima, 2013, The Journal of chemical physics.

Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method.

M. Gordon, Kurt R. Brorsen, D. Fedorov, 2014, Journal of chemical theory and computation.

Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method

Shinichiro Nakamura, Kazuo Kitaura, Dmitri G. Fedorov, 2014 .

Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.

K. Kitaura, M. Sakurai, S. Yokojima, 2014, The Journal of chemical physics.

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

K. Kitaura, Shinichiro Nakamura, D. Fedorov, 2015 .

Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method.

Stephan Irle, Yoshio Nishimoto, S. Irle, 2015, The journal of physical chemistry letters.

Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method.

Yoshio Nishimoto, Dmitri G Fedorov, D. Fedorov, 2016, The Journal of chemical physics.

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.

Yuri Alexeev, Kazuo Kitaura, Mark S Gordon, 2016, Journal of chemical theory and computation.

Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method.

D. Fedorov, H. Nakata, 2019, Physical chemistry chemical physics : PCCP.

New reaction model for O-O bond formation and O2 evolution catalyzed by dinuclear manganese complex.

S. Yokojima, Shinichiro Nakamura, M. Wakabayashi, 2012, The journal of physical chemistry. A.

Broadening of Exciton Luminescence Line in Modified CdTe/ZnTe Multi-Quantum Wells

H. Nakata, S. Yoshimura, T. Ohyama, 1995 .

Geometry Optimization, Transition State Search, and Reaction Path Mapping Accomplished with the Fragment Molecular Orbital Method.

D. Fedorov, H. Nakata, 2020, Methods in molecular biology.

Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method.

D. Fedorov, H. Nakata, 2016, The journal of physical chemistry. A.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method.

K. Kitaura, Shinichiro Nakamura, D. Fedorov, 2015, Journal of chemical theory and computation.

Quality Assessment of Predicted Protein Models Using Energies Calculated by the Fragment Molecular Orbital Method

Kam Y. J. Zhang, Shinichiro Nakamura, H. Nakata, 2015, Molecular informatics.

Simulations of Raman Spectra Using the Fragment Molecular Orbital Method.

K. Kitaura, S. Yokojima, Shinichiro Nakamura, 2014, Journal of chemical theory and computation.

Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals

K. Kitaura, S. Yokojima, Shinichiro Nakamura, 2014, Theoretical Chemistry Accounts.

Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method.

Michael W. Schmidt, M. Gordon, K. Kitaura, 2014, The journal of physical chemistry. A.

Unrestricted Hartree-Fock based on the fragment molecular orbital method: energy and its analytic gradient.

K. Kitaura, S. Yokojima, Shinichiro Nakamura, 2012, The Journal of chemical physics.

Development of a fragment kinetic Monte Carlo method for efficient prediction of ionic diffusion in perovskite crystals

H. Nakata, 2020, 2004.09081.

Photoluminescence from an electron-hole plasma in semi-insulating GaAs

A. Uddin, H. Nakata, E. Otsuka, 1992 .

Structural, luminescence and photophysical properties of novel trimetallic nanocomposite CeO2·ZnO·ZnAl2O4

M. Suvanto, T. Pakkanen, H. Nakata, 2014 .

Determination of deformation-potential constants of Cu 2 O by microwave cyclotron resonance

H. Nakata, T. Ogawa, T. Ohyama, 1997 .

Infrared photoconductivity of Te donor in Ge

H. Nakata, K. Takehana, Y. Imanaka, 2007, 2007 Joint 32nd International Conference on Infrared and Millimeter Waves and the 15th International Conference on Terahertz Electronics.

The physics of optically pumped semiconductor bulk lasers for the 5-15 THz frequency range

S. Pavlov, H. Hübers, M. Rümmeli, 2001 .

Light-Induced Degradation and Recovery of Visible Photoluminescence in Porous Silicon

H. Nakata, Y. Fujiwara, H. Nishitani, 1992 .

Visible Photoluminescence of Porous Silicon

H. Nakata, Y. Fujiwara, T. Ohyama, 1993 .

Photoluminescence of Two-Dimensional Electron System in Modulation-Doped GaAs Quantum Well

H. Nakata, T. Ohyama, K. Fujii, 2001 .

Infrared Spectroscopy of Deep Impurities in Ge and ZnSe

H. Nakata, 2006, 2006 Joint 31st International Conference on Infrared Millimeter Waves and 14th International Conference on Teraherz Electronics.

Magneto-Optical Studies of Electron-Hole Drops in Germanium by Far-Infrared Lasers

H. Nakata, E. Otsuka, K. Fujii, 1978 .

NIR and CT luminescence spectra of [Yb(TFN)(S-BINAPO)] and [Yb(HFA)(S-BINAPO)] complexes.

Md Abdus Subhan, H. Nakata, 2014, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Simultaneous observation of low temperature 4f–4f and 3d–3d emission spectra in a series of Cr(III)(ox)Ln(III) assembly

Takayoshi Suzuki, Jong-Ha Choi, Md Abdus Subhan, 2003 .

Unusual enlargment of magnetic interactions in the lowest excited states of nitroxide radical chromium(III) complexes as revealed by magnetic circular dichroism and luminescence.

H. Nakata, Y. Tsukahara, S. Kaizaki, 2004, Inorganic chemistry.

Synthesis, structure and spectroscopic properties of chloranilate-bridged 4f–4f dinuclear complexes: a comparative study of the emission properties with Cr–Ln complexes

Md Abdus Subhan, H. Nakata, T. Tsukuda, 2004 .

First observation of NIR 4f-4f luminescence through the energy transfer from the SOMO π* doublet in nitronyl nitroxide radical lanthanide(III) complexes

H. Nakata, Y. Tsukahara, Dai Shirotani, 2005 .

Novel Structural Transformation around Ln(III) and Unusual Bending of Acetylacetonato Chelate in A Series of New 3d–4f Dinuclear Complexes [(hfac)3Ln(μ-bpypz)Cr(acac)2]

T. Yagi, Md Abdus Subhan, H. Nakata, 2003 .

Thermal expansion mechanism of cordierite with titanium or germanium doping based on ab initio molecular dynamics simulation

H. Nakata, S. Bai, 2019, Journal of the American Ceramic Society.

Effects of Deep Impurities on Photoluminescence from Electron-Hole Droplets in Germanium

H. Nakata, E. Otsuka, Yohei Ichikawa, 1986 .

Donor-Like Zeeman Absorption of Exciton Bound to Zinc Acceptor in Germanium

H. Nakata, E. Otsuka, 1986 .

Photoluminescence of Bound Exciton and Bound-Double-Exciton Complex in Zinc Doped Germanium

H. Nakata, E. Otsuka, 1985 .

A+ Center and A+ Related Complex in Zinc Doped Germanium

H. Nakata, E. Otsuka, Yohei Ichikawa, 1984 .

Bound-double-exciton complexes in zinc-doped germanium

H. Nakata, E. Otsuka, 1984 .

High luminescence due to exciton complex with closed-hole shell, around zinc in germanium

H. Nakata, E. Otsuka, 1984 .

Far infrared and millimeter wave studies of impurity scattering within electron-hole liquid in semiconductors

H. Nakata, T. Ohyama, E. Otsuka, 1981 .

Magnetoplasma resonance of electron-hole drops in germanium

H. Nakata, T. Ohyama, E. Otsuka, 1979 .

Multichannel time-resolved measurement in far-infrared magnetoabsorption

H. Nakata, E. Otsuka, 1982 .

Dynamical Stark effect of bound excitons in germanium doped with beryllium or zinc

E. Haller, H. Nakata, E. Otsuka, 1991 .

Correspondence between Photoluminescence and Cyclotron Resonance for Stressed Zn-Doped Ge

H. Nakata, E. Otsuka, Yohei Ichikawa, 1986 .

Bound Exciton and Bound-Double-Exciton Complex in Zinc Doped Germanium

H. Nakata, 1985 .

Shallow Positive Acceptor in Germanium Doped with Deep Zinc Impurity

H. Nakata, M. Kobayashi, E. Otsuka, 1986 .

Magneto-oscillation of relaxation time in electron hole-drops

H. Nakata, 1983 .

Far-Infrared Magneto-Absorption of Bound Excitons in Zinc Doped Germanium

H. Nakata, E. Otsuka, 1984 .

Far-Infrared Magneto-Absorption of Bound Excitons in Beryllium Doped Germanium

E. Haller, H. Nakata, E. Otsuka, 1986 .

Synthesis, characterization, low temperature solid state PL and photocatalytic activities of Ag₂O·CeO₂·ZnO nanocomposite.

N. Uddin, Md Abdus Subhan, H. Nakata, 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Investigation of the effect of surface phosphate ester dispersant on viscosity by coarse‐grain modeling of BaTiO 3 slurry

H. Nakata, T. Kiguchi, O. Hino, 2021, Journal of the American Ceramic Society.

Synthesis, structure, luminescence and photophysical properties of nano CuO·ZnO·ZnAl2O4 multi metal oxide

M. Suvanto, T. Pakkanen, H. Nakata, 2014 .

Computation of molecular electron affinities using an ensemble density functional theory method.

Seunghoon Lee, M. Filatov, C. Choi, 2020, The journal of physical chemistry. A.

Functional surface on periodical nanostructure self-organized by laser scanning at speed of 300 m/min

S. Kaneko, M. Yoshimoto, C. Kato, 2013 .

Optically Detected Far-Infrared Magnetoabsorption in InGaAs

H. Nakata, Y. Fujiwara, Y. Takeda, 1999 .

Recent advances in ensemble density functional theory and linear response theory for strong correlation

Chong Ju Choi, Seunghoon Lee, M. Filatov, 2021, Bulletin of the Korean Chemical Society.

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT).

Seunghoon Lee, Sangyoub Lee, C. Choi, 2019, The Journal of chemical physics.

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.

Michael W. Schmidt, Shinichiro Nakamura, Kazuo Kitaura, 2015, The Journal of chemical physics.

Photoluminescence from Electron-Hole Plasma in MOVPE Grown ZnSe

H. Nakata, K. Yamashita, T. Yodo, 1990 .

Development of a new parameter optimization scheme for a reactive force field based on a machine learning approach

Hiroya Nakata, Shandan Bai, H. Nakata, 2018, J. Comput. Chem..

Infrared absorption of Li acceptors and shallow donors in ZnSe

H. Nakata, T. Ohyama, K. Yamada, 1999 .

Resonant Raman scattering and exciton-optical phonon coupling in CdTe/(Cd,Mn)Te quantum wells

A. Nurmikko, L. Kolodziejski, H. Nakata, 1987 .

Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method

Chong Ju Choi, Seunghoon Lee, M. Filatov, 2021, International journal of molecular sciences.

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 method.

Seunghoon Lee, M. Filatov, C. Choi, 2020, Physical chemistry chemical physics : PCCP.

Accurate meso-scale dynamics by kinetic Monte Carlo simulation via free energy multicanonical sampling: oxygen vacancy diffusion in BaTiO3

M. Araidai, H. Nakata, T. Tada, 2021, Science and Technology of Advanced Materials: Methods.

Toward Accurate Prediction of Ion Mobility in Organic Semiconductors by Atomistic Simulation.

Chong Ju Choi, Hirotaka Kitoh-Nishioka, H. Nakata, 2023, Journal of chemical theory and computation.

Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method.

D. Fedorov, H. Nakata, 2023, Journal of chemical theory and computation.

Far-infrared study of excitons, electron-hole drops, and impurity systems in germanium

H. Nakata, T. Ohyama, E. Otsuka, 1977 .

High density hot excitons in stressed pure silicon

A. Uddin, H. Nakata, E. Otsuka, 1989 .

FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method.

L. Slipchenko, D. Fedorov, H. Nakata, 2019, Journal of chemical theory and computation.

Frustrated antiferromagnetism at heterointerfaces in a semiconductor superlattice: MnSe/ZnSe

A. Nurmikko, L. Kolodziejski, H. Nakata, 1987 .

Anomalous Magneto-Optical and Magnetic Behavior in a Two-Dimensional Magnetic Semiconductor Superlattice MnSe/ZnSe

A. Nurmikko, L. Kolodziejski, H. Nakata, 1986 .

Constrained Al sites in FER-type zeolites

H. Nakata, Longya Xu, Xuebin Liu, 2021 .

Fano resonance of LO-phonon-coupled excited states of Li acceptors in ZnSe and Luttinger parameters

H. Nakata, T. Ohyama, K. Yamada, 1999 .

Simultaneous photo-excitation of Li acceptor and shallow donors in ZnSe

H. Nakata, T. Ohyama, K. Yamada, 2001 .

Radical damage in lipids investigated with the fragment molecular orbital method

L. Slipchenko, D. Fedorov, H. Nakata, 2016 .

Low-dimensional projection approach for efficient sampling of molecular recognition and polymer aggregation.

C. Choi, H. Nakata, 2020, Physical chemistry chemical physics : PCCP.

Optically pumped terahertz semiconductor bulk lasers

H. Riemann, H. Hübers, H. Nakata, 2003 .

Development of the Analytic Second Derivatives for the Fragment Molecular Orbital Method

D. Fedorov, H. Nakata, 2021 .

Magnetic confinement of electron-hole plasma in Ge

H. Nakata, T. Ohyama, 1994 .

Identification of origins for obscure emission in ZnSe through optically detected cyclotron resonance

H. Nakata, T. Ohyama, K. Satoh, 2000 .

Spectroscopy of acceptor states in ZnSe

R. Lewis, H. Nakata, R. Vickers, 2005 .