中井 浩巳

研究成果

年別の研究成果 1990 2021

• 5970 被引用数
• 38 h-index
• 283 Article
• 4 Chapter
• 4 Review article
• 3 Conference contribution
• 6 その他
  • 3 Conference article
  • 2 Comment/debate
  • 1 Editorial

年別の研究成果

年別の研究成果

検索結果

• 2021

  Effects of A-site composition of perovskite (Sr_1−xBa_xZrO₃) oxides on H atom adsorption, migration, and reaction

  Tanaka, Y., Murakami, K., Doi, S., Ito, K., Saegusa, K., Mizutani, Y., Hayashi, S., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2021 2 17, In: RSC Advances. 11, 13, p. 7621-7626 6 p.

  研究成果: Article › 査読

  Open Access

  • perovskite
  • Perovskite
  • Oxides
  • Atoms
  • Adsorption

• Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO₂(111) surface

  Murakami, K., Mizutani, Y., Sampei, H., Ishikawa, A., Tanaka, Y., Hayashi, S., Doi, S., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2021 2 28, In: Physical Chemistry Chemical Physics. 23, 8, p. 4509-4516 8 p.

  研究成果: Article › 査読

  Open Access

  • Density functional theory
  • Cerium oxide
  • Doping (additives)
  • Hydrogen
  • Atoms
• 2020

  Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field

  Sakai, R., Murakami, K., Mizutani, Y., Tanaka, Y., Hayashi, S., Ishikawa, A., Higo, T., Ogo, S., Tsuneki, H., Nakai, H. & Sekine, Y., 2020 3 31, In: ACS Omega. 5, 12, p. 6846-6851 6 p.

  研究成果: Article › 査読

  Open Access

  • Catalyst supports
  • Ammonia
  • Electric fields
  • Agglomeration
  • Catalysts
  4 被引用数 (Scopus)

• Catalytic Dehydrogenation of Ethane over Doped Perovskite via the Mars-van Krevelen Mechanism

  Toko, K., Ito, K., Saito, H., Hosono, Y., Murakami, K., Misaki, S., Higo, T., Ogo, S., Tsuneki, H., Maeda, S., Hashimoto, K., Nakai, H. & Sekine, Y., 2020 5 14, In: Journal of Physical Chemistry C. 124, 19, p. 10462-10469 8 p.

  研究成果: Article › 査読

  • perovskite
  • Ethane
  • Dehydrogenation
  • Perovskite
  • dehydrogenation
  3 被引用数 (Scopus)

• Confined water-mediated high proton conduction in hydrophobic channel of a synthetic nanotube

  Otake, K. I., Otsubo, K., Komatsu, T., Dekura, S., Taylor, J. M., Ikeda, R., Sugimoto, K., Fujiwara, A., Chou, C. P., Sakti, A. W., Nishimura, Y., Nakai, H. & Kitagawa, H., 2020 12 1, In: Nature communications. 11, 1, 843.

  研究成果: Article › 査読

  Open Access

  • Nanotubes
  • 1,2-cyclohexanediamine
  • Protons
  • nanotubes
  • Water
  21 被引用数 (Scopus)

• Density-Functional Tight-Binding Study of Carbonaceous Species Diffusion on the (100)-γ-Al₂O₃Surface

  Sakti, A. W., Chou, C. P. & Nakai, H., 2020 3 31, In: ACS Omega. 5, 12, p. 6862-6871 10 p.

  研究成果: Article › 査読

  Open Access

  • Carbon
  • Acetates
  • Aluminum oxide
  • Energy barriers
  • formic acid
  1 被引用数 (Scopus)

• Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems

  Yoshikawa, T., Doi, T. & Nakai, H., 2020 6 28, In: Journal of Chemical Physics. 152, 24, 244111.

  研究成果: Article › 査読

  • Electron correlations
  • Density functional theory
  • Excited states
  • density functional theory
  • occupation

• Heteroatom doping effects on interaction of H₂O and CeO₂ (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion

  Murakami, K., Ogo, S., Ishikawa, A., Takeno, Y., Higo, T., Tsuneki, H., Nakai, H. & Sekine, Y., 2020 1 7, In: Journal of Chemical Physics. 152, 1, 014707.

  研究成果: Article › 査読

  Open Access

  • Density functional theory
  • Cerium oxide
  • Doping (additives)
  • density functional theory
  • cations
  5 被引用数 (Scopus)

• Hierarchical parallelization of divide-and-conquer density functional tight-binding molecular dynamics and metadynamics simulations

  Nishimura, Y. & Nakai, H., 2020 7 15, In: Journal of Computational Chemistry. 41, 19, p. 1759-1772 14 p.

  研究成果: Article › 査読

  • Tight-binding
  • Molecular Dynamics
  • Density Functional
  • Divide and conquer
  • Parallelization
  2 被引用数 (Scopus)

• Hydroxide Ion Carrier for Proton Pumps in Bacteriorhodopsin: Primary Proton Transfer

  Ono, J., Imai, M., Nishimura, Y. & Nakai, H., 2020 10 1, In: Journal of Physical Chemistry B. 124, 39, p. 8524-8539 16 p.

  研究成果: Article › 査読

  • Proton transfer
  • Bacteriorhodopsins
  • Proton Pumps
  • Protons
  • hydroxide ion
  1 被引用数 (Scopus)

• Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method

  Yoshikawa, T., Yoshihara, J. & Nakai, H., 2020 1 14, In: Journal of Chemical Physics. 152, 2, 024102.

  研究成果: Article › 査読

  • Excited states
  • Green's function
  • Density functional theory
  • Green's functions
  • excitation
  3 被引用数 (Scopus)

• Large-Scale Molecular Dynamics Simulation for Ground and Excited States Based on Divide-and-Conquer Long-Range Corrected Density-Functional Tight-Binding Method

  Komoto, N., Yoshikawa, T., Nishimura, Y. & Nakai, H., 2020 4 14, In: Journal of chemical theory and computation. 16, 4, p. 2369-2378 10 p.

  研究成果: Article › 査読

  • Molecular orbitals
  • Excited states
  • Ground state
  • Molecular dynamics
  • molecular orbitals
  10 被引用数 (Scopus)

• Non-adiabatic molecular dynamics with divide-and-conquer type large-scale excited-state calculations

  Uratani, H. & Nakai, H., 2020 6 14, In: The Journal of Chemical Physics. 152, 22, p. 224109 1 p.

  研究成果: Article › 査読

  • Excited states
  • Molecular dynamics
  • Derivatives
  • molecular dynamics
  • Program processors
  2 被引用数 (Scopus)

• Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

  Fujinami, M., Kageyama, R., Seino, J., Ikabata, Y. & Nakai, H., 2020 6, In: Chemical Physics Letters. 748, 137358.

  研究成果: Article › 査読

  • Density functional theory
  • Carrier concentration
  • Kinetic energy
  • flux density
  • kinetic energy
  6 被引用数 (Scopus)

• Relativistic local hybrid functionals and their impact on 1s core orbital energies

  Maier, T. M., Ikabata, Y., Nakai, H. & Nakai, H., 2020 6 7, In: Journal of Chemical Physics. 152, 21, 0010400.

  研究成果: Article › 査読

  • Excitation energy
  • Density functional theory
  • functionals
  • Electrons
  • orbitals
  1 被引用数 (Scopus)

• Simulating the Coupled Structural-Electronic Dynamics of Photoexcited Lead Iodide Perovskites

  Uratani, H., Nakai, H., Nakai, H. & Nakai, H., 2020 6 4, In: Journal of Physical Chemistry Letters. 11, 11, p. 4448-4455 8 p.

  研究成果: Article › 査読

  • perovskite
  • Perovskite
  • Iodides
  • iodides
  • Lead
  3 被引用数 (Scopus)

• Solvent selection scheme using machine learning based on physicochemical description of solvent molecules: Application to cyclic organometallic reaction

  Fujinami, M., Maekawara, H., Isshiki, R., Seino, J., Yamaguchi, J. & Nakai, H., 2020 7, In: Bulletin of the Chemical Society of Japan. 93, 7, p. 841-845 5 p.

  研究成果: Article › 査読

  • Organometallics
  • Molecules
  • Machine learning
  • Regression analysis

• Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications

  Inamori, M., Yoshikawa, T., Ikabata, Y., Nishimura, Y. & Nakai, H., 2020 6 15, In: Journal of Computational Chemistry. 41, 16, p. 1538-1548 11 p.

  研究成果: Article › 査読

  • Tight-binding
  • Density Functional
  • Flip
  • Density functional theory
  • Hydrofluoric Acid
  2 被引用数 (Scopus)

• The important role of N₂H formation energy for low-temperature ammonia synthesis in an electric field

  Murakami, K., Tanaka, Y., Sakai, R., Toko, K., Ito, K., Ishikawa, A., Higo, T., Yabe, T., Ogo, S., Ikeda, M., Tsuneki, H., Nakai, H. & Sekine, Y., 2020 7 1, In: Catalysis Today. 351, p. 119-124 6 p.

  研究成果: Article › 査読

  • Catalyst supports
  • Ammonia
  • Electric fields
  • Temperature
  • Density functional theory
  7 被引用数 (Scopus)

• Unveiling controlling factors of the S₀/S₁ minimum energy conical intersection (2): Application to penalty function method

  Inamori, M., Ikabata, Y., Yoshikawa, T. & Nakai, H., 2020 4 14, In: Journal of Chemical Physics. 152, 14, 144108.

  研究成果: Article › 査読

  • Molecular orbitals
  • penalty function
  • intersections
  • molecular orbitals
  • Photophysics
  3 被引用数 (Scopus)

• Weighted histogram analysis method for multiple short-time metadynamics simulations

  Ono, J. & Nakai, H., 2020 7 16, In: Chemical Physics Letters. 751, 137384.

  研究成果: Article › 査読

  • Free energy
  • histograms
  • Probability distributions
  • free energy
  • Dipeptides
  2 被引用数 (Scopus)
• 2019

  Bond Energy Density Analysis Combined with Informatics Technique

  Nakai, H., Seino, J. & Nakamura, K., 2019 9 12, In: Journal of Physical Chemistry A. 123, 36, p. 7777-7784 8 p.

  研究成果: Article › 査読

  • Chemical bonds
  • Informatics
  • flux density
  • Covalent bonds
  • chemical bonds
  2 被引用数 (Scopus)

• Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations

  Nishimura, Y. & Nakai, H., 2019 6 5, In: Journal of Computational Chemistry. 40, 15, p. 1538-1549 12 p.

  研究成果: Article › 査読

  • Molecular Dynamics Simulation
  • Tight-binding
  • Density Functional
  • Divide and conquer
  • Molecular dynamics
  14 被引用数 (Scopus)

• Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-Ion Battery

  Chou, C. P., Sakti, A. W., Nishimura, Y. & Nakai, H., 2019 4, In: Chemical Record. 19, 4, p. 746-757 12 p.

  研究成果: Article › 査読

  • Lithium-ion batteries
  • Ions
  • Molecular Dynamics Simulation
  • Molecular dynamics
  • Lithium
  2 被引用数 (Scopus)

• Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method

  Komoto, N., Yoshikawa, T., Ono, J., Nishimura, Y. & Nakai, H., 2019 1 1, In: Journal of Chemical Theory and Computation.

  研究成果: Article › 査読

  • Excited states
  • trans-3-(4'-hydroxyphenyl)-2-propenoic acid
  • Ground state
  • Aldehydes
  • Pigments
  7 被引用数 (Scopus)

• Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method

  Maier, T. M., Ikabata, Y. & Nakai, H., 2019 9 10, In: Journal of chemical theory and computation. 15, 9, p. 4745-4763 19 p.

  研究成果: Article › 査読

  • Screening
  • screening
  • Carrier concentration
  • integral transformations
  • self consistent fields
  6 被引用数 (Scopus)

• Extension and acceleration of relativistic density functional theory based on transformed density operator

  Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 4 28, In: Journal of Chemical Physics. 150, 16, 164104.

  研究成果: Article › 査読

  Open Access

  • Density functional theory
  • Mathematical operators
  • density functional theory
  • operators
  • Excitation energy
  2 被引用数 (Scopus)

• Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems

  Yoshikawa, T., Doi, T. & Nakai, H., 2019 6 16, In: Chemical Physics Letters. 725, p. 18-23 6 p.

  研究成果: Article › 査読

  • Electron correlations
  • self consistent fields
  • scaling
  • direct current
  • electrons
  6 被引用数 (Scopus)

• First-principle study of the oxidation mechanism of formaldehyde and hypophosphite for copper and nickel electroless deposition process

  Onabuta, Y., Kunimoto, M., Nakai, H. & Homma, T., 2019 6 1, In: Electrochimica Acta. 307, p. 536-542 7 p.

  研究成果: Article › 査読

  • Electroless plating
  • Formaldehyde
  • Nickel
  • Copper
  • Reducing agents

• Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

  Murakami, K., Tanaka, Y., Hayashi, S., Sakai, R., Hisai, Y., Mizutani, Y., Ishikawa, A., Higo, T., Ogo, S., Seo, J. G., Tsuneki, H., Nakai, H. & Sekine, Y., 2019 8 14, In: Journal of Chemical Physics. 151, 6, 064708.

  研究成果: Article › 査読

  Open Access

  • Density functional theory
  • Ammonia
  • ammonia
  • Electric fields
  • density functional theory
  7 被引用数 (Scopus)

• GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding

  Yoshikawa, T., Komoto, N., Nishimura, Y. & Nakai, H., 2019 12 5, In: Journal of Computational Chemistry. 40, 31, p. 2778-2786 9 p.

  研究成果: Article › 査読

  • Excited states
  • Tight-binding
  • Excited States
  • Density Functional
  • Divide and conquer
  6 被引用数 (Scopus)

• Machine-learned electron correlation model based on correlation energy density at complete basis set limit

  Nudejima, T., Ikabata, Y., Seino, J., Yoshikawa, T. & Nakai, H., 2019 7 14, In: Journal of Chemical Physics. 151, 2, 024104.

  研究成果: Article › 査読

  Open Access

  • Electron correlations
  • Carrier concentration
  • flux density
  • Molecular orbitals
  • Density functional theory
  9 被引用数 (Scopus)

• Quantum mechanical molecular dynamics simulations of polaron formation in methylammonium lead iodide perovskite

  Uratani, H., Chou, C. P. & Nakai, H., 2019, In: Physical Chemistry Chemical Physics. 22, 1, p. 97-106 10 p.

  研究成果: Article › 査読

  • perovskite
  • methylamine
  • Gene Conversion
  • Iodides
  • Molecular dynamics
  6 被引用数 (Scopus)

• Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory

  Maier, T. M., Ikabata, Y. & Nakai, H., 2019 11 7, In: Journal of Chemical Physics. 151, 17, 174114.

  研究成果: Article › 査読

  Open Access

  • Density functional theory
  • Kinetic energy
  • flux density
  • kinetic energy
  • density functional theory
  1 被引用数 (Scopus)

• Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?

  Doi, K., Yamada, Y., Okoshi, M., Ono, J., Chou, C. P., Nakai, H. & Yamada, A., 2019 6 11, In: Angewandte Chemie - International Edition. 58, 24, p. 8024-8028 5 p.

  研究成果: Article › 査読

  Open Access

  • Fluorine
  • Sodium
  • Metals
  • Electrodes
  • Electrolytes
  25 被引用数 (Scopus)

• Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves

  Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2019 11, In: Chemical Physics Letters. 734, 136732.

  研究成果: Article › 査読

  • Potential energy
  • Kinetic energy
  • Molecules
  • potential energy
  • flux density
  10 被引用数 (Scopus)

• Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries

  Zheng, Q., Miura, S., Miyazaki, K., Ko, S., Watanabe, E., Okoshi, M., Chou, C. P., Nishimura, Y., Nakai, H., Kamiya, T., Honda, T., Akikusa, J., Yamada, Y. & Yamada, A., 2019 10 1, In: Angewandte Chemie - International Edition. 58, 40, p. 14202-14207 6 p.

  研究成果: Article › 査読

  • Imides
  • Negative ions
  • Potassium
  • Hydrates
  • Anions
  28 被引用数 (Scopus)

• Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surface: A theoretical study

  Hirai, T., Okoshi, M., Ishikawa, A. & Nakai, H., 2019 8, In: Surface Science. 686, p. 58-62 5 p.

  研究成果: Article › 査読

  • Molecules
  • Adsorption
  • adsorption
  • desorption
  • configurations
  2 被引用数 (Scopus)

• Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables

  Fujinami, M., Seino, J., Nukazawa, T., Ishida, S., Iwamoto, T. & Nakai, H., 2019, In: Chemistry Letters. 48, 8, p. 961-964 4 p.

  研究成果: Article › 査読

  • Machine learning
  • Experiments
  4 被引用数 (Scopus)
• 2018

  Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

  Ishikawa, A., Doi, T. & Nakai, H., 2018 1, In: Journal of Catalysis. 357, p. 213-222 10 p.

  研究成果: Article › 査読

  • Density functional theory
  • Ammonia
  • ammonia
  • Nanoparticles
  • density functional theory
  22 被引用数 (Scopus)

• Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice I_h, Ice I_c, Ice III, and Melted Ice VI Phases

  Sakti, A. W., Nishimura, Y., Chou, C. P. & Nakai, H., 2018 1 11, In: Journal of Physical Chemistry A. 122, 1, p. 33-40 8 p.

  研究成果: Article › 査読

  • Ice
  • Molecular dynamics
  • Protons
  • ice
  • functionals
  8 被引用数 (Scopus)

• Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum

  Hayami, M., Seino, J. & Nakai, H., 2018 8 15, In: International Journal of Quantum Chemistry. 118, 16, e25640.

  研究成果: Article › 査読

  • Angular momentum
  • contraction
  • heavy elements
  • angular momentum
  • Derivatives
  2 被引用数 (Scopus)

• Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field

  Ogo, S., Nakatsubo, H., Iwasaki, K., Sato, A., Murakami, K., Yabe, T., Ishikawa, A., Nakai, H. & Sekine, Y., 2018 2 1, In: Journal of Physical Chemistry C. 122, 4, p. 2089-2096 8 p.

  研究成果: Article › 査読

  • Methane
  • catalytic activity
  • Catalyst activity
  • Electrons
  • Positive ions
  14 被引用数 (Scopus)

• Fractional-occupation-number based divide-and-conquer coupled-cluster theory

  Yoshikawa, T. & Nakai, H., 2018 11 16, In: Chemical Physics Letters. 712, p. 184-189 6 p.

  研究成果: Article › 査読

  • Polyenes
  • Single-walled carbon nanotubes (SWCN)
  • Distribution functions
  • occupation
  • Hot Temperature
  2 被引用数 (Scopus)

• Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant

  Hayami, M., Seino, J. & Nakai, H., 2018 3 21, In: Journal of Chemical Physics. 148, 11, 114109.

  研究成果: Article › 査読

  • Magnetic shielding
  • magnetic shielding
  • radiation shielding
  • Gages
  • formalism
  5 被引用数 (Scopus)

• Parallel implementation of efficient charge–charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

  Nishimura, Y. & Nakai, H., 2018 1 15, In: Journal of Computational Chemistry. 39, 2, p. 105-116 12 p.

  研究成果: Article › 査読

  • Tight-binding
  • Density Functional
  • Divide and conquer
  • Parallel Implementation
  • Evaluation
  17 被引用数 (Scopus)

• Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

  Tarumi, M. & Nakai, H., 2018 5 16, In: Chemical Physics Letters. 700, p. 149-155 7 p.

  研究成果: Article › 査読

  • Thermochemistry
  • Solvation
  • thermochemistry
  • rigid structures
  • solvation
  1 被引用数 (Scopus)

• Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

  Ikabata, Y., Aiba, R., Iwanade, T., Nishizawa, H., Wang, F. & Nakai, H., 2018 5 14, In: Journal of Chemical Physics. 148, 18, 184110.

  研究成果: Article › 査読

  • Positron annihilation
  • positron annihilation
  • Atoms
  • Molecules
  • plane waves
  5 被引用数 (Scopus)

• RAQET: Large-scale two-component relativistic quantum chemistry program package

  Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S. & Nakai, H., 2018 10 15, In: Journal of Computational Chemistry. 39, 27, p. 2333-2344 12 p.

  研究成果: Article › 査読

  • Quantum electronics
  • Quantum chemistry
  • Quantum Chemistry
  • Electronics
  • Density functional theory
  6 被引用数 (Scopus)

• Rigorous pK_a Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations

  Sakti, A. W., Nishimura, Y. & Nakai, H., 2018 1 9, In: Journal of chemical theory and computation. 14, 1, p. 351-356 6 p.

  研究成果: Article › 査読

  • Amines
  • amines
  • functionals
  • Proton transfer
  • simulation
  19 被引用数 (Scopus)