中井 浩巳

研究成果

年別の研究成果 1990 2005 2007 2009 2010 2011 2012 2013 2015 2016 2017 2018 2019 2020 2021 2023

• 309 Article
• 7 Review article
• 6 Chapter
• 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

• 2012

  Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian acanthoprimnoa cristata

  Ishigami, S. T., Goto, Y., Inoue, N., Kawazu, S. I., Matsumoto, Y., Imahara, Y., Tarumi, M., Nakai, H., Fusetani, N. & Nakao, Y., 2012 12月 7, In: Journal of Organic Chemistry. 77, 23, p. 10962-10966 5 p.

  研究成果: Article › 査読

  • Diterpenoid 100%
  • Absolute Configuration 79%
  23 被引用数 (Scopus)

• Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory: Incorporation of electron-electron correlation

  Nishizawa, H., Imamura, Y., Ikabata, Y. & Nakai, H., 2012 4月 23, In: Chemical Physics Letters. 533, p. 100-105 6 p.

  研究成果: Article › 査読

  • molecular orbitals 100%
  • Ab Initio Calculation 87%
  • Orbital 83%
  • orbitals 71%
  • Coupled Cluster Theory 67%
  15 被引用数 (Scopus)

• Direct alkoxysilylation of alkoxysilanes for the synthesis of explicit alkoxysiloxane oligomers

  Wakabayashi, R., Tamai, M., Kawahara, K., Tachibana, H., Imamura, Y., Nakai, H. & Kuroda, K., 2012 10月 1, In: Journal of Organometallic Chemistry. 716, p. 26-31 6 p.

  研究成果: Article › 査読

  • Siloxanes 100%
  • Oligomers 89%
  • Functional groups 81%
  • oligomers 71%
  • Siloxane 64%
  15 被引用数 (Scopus)

• Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach

  Kobayashi, M., Touma, T. & Nakai, H., 2012 2月 28, In: Journal of Chemical Physics. 136, 8, 084108.

  研究成果: Article › 査読

  • Hyperpolarizability 100%
  • scaling 61%
  • self consistent fields 58%
  • evaluation 55%
  • Hartree-Fock Calculation 53%
  15 被引用数 (Scopus)

• Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

  Nishizawa, H., Hoshino, M., Imamura, Y. & Nakai, H., 2012 1月 10, In: Chemical Physics Letters. 521, p. 142-149 8 p.

  研究成果: Article › 査読

  • molecular orbitals 100%
  • Ab Initio Calculation 87%
  • Orbital 83%
  • orbitals 71%
  • evaluation 63%
  10 被引用数 (Scopus)

• Extension of local response dispersion method to excited-state calculation based on time-dependent density functional theory

  Ikabata, Y. & Nakai, H., 2012 9月 28, In: Journal of Chemical Physics. 137, 12, 124106.

  研究成果: Article › 査読

  • Excited State 100%
  • density functional theory 96%
  • Density Matrix 86%
  • Attractive Force 81%
  • Density Functional Theory 77%
  18 被引用数 (Scopus)

• Generalized møller-plesset multiconfiguration perturbation theory applied to an open-shell antisymmetric product of strongly orthogonal geminals reference wave function

  Tarumi, M., Kobayashi, M. & Nakai, H., 2012 11月 13, In: Journal of chemical theory and computation. 8, 11, p. 4330-4335 6 p.

  研究成果: Article › 査読

  • Electron correlations 100%
  • Wave functions 71%
  • Wave Function 60%
  • Perturbation Theory 60%
  • Electrons 52%
  12 被引用数 (Scopus)

• How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? the case of the divide-and-conquer method

  Kobayashi, M. & Nakai, H., 2012 6月 7, In: Physical Chemistry Chemical Physics. 14, 21, p. 7629-7639 11 p.

  研究成果: Article › 査読

  • Fermi Level 100%
  • fragmentation 78%
  • Electron Spin 71%
  • electronic structure 64%
  • Electronic State 63%
  61 被引用数 (Scopus)

• Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

  Seino, J. & Nakai, H., 2012 6月 28, In: Journal of Chemical Physics. 136, 24, 244102.

  研究成果: Article › 査読

  • Relativistic Calculation 100%
  • Hamiltonian 66%
  • Chemical Transformation 36%
  • electrons 24%
  • Hydrogen Halide 19%
  60 被引用数 (Scopus)

• Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

  Seino, J. & Nakai, H., 2012 10月 14, In: Journal of Chemical Physics. 137, 14, 144101.

  研究成果: Article › 査読

  • Relativistic Calculation 100%
  • Hamiltonian 37%
  • Chemical Transformation 36%
  • electrons 24%
  • interactions 23%
  39 被引用数 (Scopus)

• Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface

  Kunimoto, M., Seki, K., Nakai, H. & Homma, T., 2012 4月, In: Electrochemistry. 80, 4, p. 222-225 4 p.

  研究成果: Article › 査読

  • Hypophosphite 100%
  • Adsorption 73%
  • Ions 69%
  • Ion 29%
  • Molecules 24%
  6 被引用数 (Scopus)

• Theoretical analysis of catalytic activity of metal surfaces on reaction of hypophosphite ion

  Kunimoto, M., Nakai, H. & Homma, T., 2012 3月, In: Electrochemistry. 80, 3, p. 126-131 6 p.

  研究成果: Article › 査読

  • Hypophosphite 100%
  • Catalyst activity 93%
  • Ions 69%
  • Metals 48%
  • Cleavage 43%
  7 被引用数 (Scopus)
• 2013

  Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method

  Tarumi, M., Kobayashi, M. & Nakai, H., 2013 2月 5, In: International Journal of Quantum Chemistry. 113, 3, p. 239-244 6 p.

  研究成果: Article › 査読

  • inversions 100%
  • Error 92%
  • orbitals 86%
  • gradients 80%
  • products 78%
  20 被引用数 (Scopus)

• Acceleration effect of thiourea on the oxidation reaction of hypophosphite ion on Ni surface

  Kunimoto, M., Endo, K., Nakai, H. & Homma, T., 2013 6月 30, In: Electrochimica Acta. 100, p. 311-316 6 p.

  研究成果: Article › 査読

  • Thioureas 100%
  • Hypophosphite 78%
  • Thiourea 56%
  • Ions 54%
  • Oxidation 52%
  8 被引用数 (Scopus)

• Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

  Nakajima, Y., Seino, J. & Nakai, H., 2013 12月 28, In: Journal of Chemical Physics. 139, 24, 244107.

  研究成果: Article › 査読

  • halides 100%
  • gradients 91%
  • Chemical Transformation 88%
  • dimers 84%
  • density functional theory 71%
  16 被引用数 (Scopus)

• An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory

  Kobayashi, M. & Nakai, H., 2013 1月 28, In: Journal of Chemical Physics. 138, 4, 044102.

  研究成果: Article › 査読

  • Perturbation Theory 100%
  • perturbation theory 72%
  • Density Matrix 59%
  • gradients 56%
  • Polyene 49%
  24 被引用数 (Scopus)

• Assessment of local response dispersion method for open-shell systems

  Ikabata, Y. & Nakai, H., 2013 1月 29, In: Chemical Physics Letters. 556, p. 386-392 7 p.

  研究成果: Article › 査読

  • Organic Radical 100%
  • Magnetic Material 93%
  • Polarizability 78%
  • Energy 72%
  • magnetic materials 31%
  8 被引用数 (Scopus)

• DFT analysis on cathodic reaction of Au thiosulfate complex at Au (111) surface - Cathodic reaction modeling

  Kunimoto, M., Nakai, H. & Homma, T., 2013, In: ECS Transactions. 58, 32, p. 73-79 7 p.

  研究成果: Article › 査読

  • Discrete Fourier transforms 100%
  • Dipole moment 72%
  • Density functional theory 68%
  • Cyanides 67%
  • Monte Carlo methods 49%
  2 被引用数 (Scopus)

• Divide-and-conquer-based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor

  Saparpakorn, P., Kobayashi, M., Hannongbua, S. & Nakai, H., 2013 2月 15, In: International Journal of Quantum Chemistry. 113, 4, p. 510-517 8 p.

  研究成果: Article › 査読

  • human immunodeficiency virus 100%
  • Nonnucleoside Reverse Transcriptase Inhibitor 98%
  • inhibitors 79%
  • Perturbation Theory 79%
  • Lysine 64%
  8 被引用数 (Scopus)

• Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection

  Yoshikawa, T., Kobayashi, M. & Nakai, H., 2013 2月 5, In: International Journal of Quantum Chemistry. 113, 3, p. 218-223 6 p.

  研究成果: Article › 査読

  • fragmentation 100%
  • Fragmentation 91%
  • Electron Correlation Energy 74%
  • Molecular Cluster 72%
  • symmetry 64%
  20 被引用数 (Scopus)

• Divide-and-conquer electronic-structure study on the mechanism of the west nile virus NS3 protease inhibitor

  Saparpakorn, P., Kobayashi, M. & Nakai, H., 2013, In: Bulletin of the Chemical Society of Japan. 86, 1, p. 67-74 8 p.

  研究成果: Article › 査読

  • Protease Inhibitor 100%
  • Bond Energy 95%
  • Electronic State 62%
  • Energy 39%
  • Perturbation Theory 24%
  4 被引用数 (Scopus)

• Kinetic energy decomposition scheme based on information theory

  Imamura, Y., Suzuki, J. & Nakai, H., 2013 12月 15, In: Journal of Computational Chemistry. 34, 32, p. 2787-2795 9 p.

  研究成果: Article › 査読

  • Kinetic energy 100%
  • Kinetic Energy 96%
  • Information Theory 90%
  • Decompose 53%
  • Partitioning 33%

• Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

  Imamura, Y., Kobayashi, R. & Nakai, H., 2013 5月 30, In: Journal of Computational Chemistry. 34, 14, p. 1218-1225 8 p.

  研究成果: Article › 査読

  • Density Functional Theory 100%
  • Linearity 73%
  • Benchmark 67%
  • Orbital 57%
  • Energy 46%
  2 被引用数 (Scopus)

• Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

  Imamura, Y., Kobayashi, R. & Nakai, H., 2013 2月 5, In: International Journal of Quantum Chemistry. 113, 3, p. 245-251 7 p.

  研究成果: Article › 査読

  • linearity 100%
  • Orbital 86%
  • density functional theory 80%
  • orbitals 73%
  • Density Functional Theory 64%
  5 被引用数 (Scopus)

• Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

  Seino, J. & Nakai, H., 2013 7月 21, In: Journal of Chemical Physics. 139, 3, 034109.

  研究成果: Article › 査読

  • Electron Correlation Calculation 100%
  • relativistic effects 57%
  • CCSD 55%
  • scalars 36%
  • Hydrogen Halide 34%
  23 被引用数 (Scopus)

• Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein

  Yoshikawa, T., Kobayashi, M., Fujii, A. & Nakai, H., 2013 5月 9, In: Journal of Physical Chemistry B. 117, 18, p. 5565-5573 9 p.

  研究成果: Article › 査読

  • Excited states 100%
  • Molecules 58%
  • Proteins 55%
  • proteins 48%
  • Excited State 47%
  35 被引用数 (Scopus)

• Self-consistent field treatment and analytical energy gradient of local response dispersion method

  Ikabata, Y., Sato, T. & Nakai, H., 2013 2月 5, In: International Journal of Quantum Chemistry. 113, 3, p. 257-262 6 p.

  研究成果: Article › 査読

  • Dispersion Potential 100%
  • self consistent fields 84%
  • gradients 54%
  • Energy 39%
  • Field Effect 27%
  15 被引用数 (Scopus)

• Superphenalenyl: Theoretical design of a π-conjugated planar hydrocarbon radical

  Ikabata, Y., Akiba, K. Y. & Nakai, H., 2013 11月 11, In: Chemistry Letters. 42, 11, p. 1386-1387 2 p.

  研究成果: Article › 査読

  • Hydrocarbon 100%
  • Energy 66%
  • Electron Spin 58%
  • Orbital 58%
  4 被引用数 (Scopus)

• Theoretical analysis of the influence of surface defects on the reactivity of hypophosphite ions

  Kunimoto, M., Otomo, A., Takahashi, N., Nakai, H. & Homma, T., 2013 12月 15, In: Electrochimica Acta. 113, p. 785-791 7 p.

  研究成果: Article › 査読

  • Dehydrogenation 100%
  • Hypophosphite 94%
  • Surface defects 86%
  • Surface Defect 85%
  • Ions 65%
  8 被引用数 (Scopus)

• Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents

  Okoshi, M., Yamad, Y., Yamad, A. & Nakai, H., 2013 12月 1, In: Journal of the Electrochemical Society. 160, 11, p. A2160-A2165

  研究成果: Article › 査読

  • Solvation 100%
  • Magnesium Cation 96%
  • Positive ions 77%
  • Lithium 69%
  • Magnesium 66%
  192 被引用数 (Scopus)

• Theoretical study on stability of lithium ion battery in charging process: Analysis based on partial charge and partial energy

  Yamauchi, Y. & Nakai, H., 2013, In: Journal of the Electrochemical Society. 160, 9, p. A1364-A1368

  研究成果: Article › 査読

  • Lithium-ion batteries 100%
  • Density functional theory 46%
  • Energy 43%
  • Cathode materials 43%
  • Cobalt 35%
  4 被引用数 (Scopus)
• 2014

  Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function

  Okoshi, M. & Nakai, H., 2014 7月 30, In: Journal of Computational Chemistry. 35, 20, p. 1473-1480 8 p.

  研究成果: Article › 査読

  • Molecular Dynamics Simulation 100%
  • Lagrange Interpolation 77%
  • Wave Function 75%
  • Molecular Orbital 59%
  • Molecular Dynamics 47%
  2 被引用数 (Scopus)

• Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

  Hayami, M., Seino, J. & Nakai, H., 2014 7月 30, In: Journal of Computational Chemistry. 35, 20, p. 1517-1527 11 p.

  研究成果: Article › 査読

  • Recurrence relation 100%
  • Angular Momentum 88%
  • Contraction 85%
  • Electron 64%
  • Electron Particle 54%
  6 被引用数 (Scopus)

• Frozen core potential scheme with a relativistic electronic Hamiltonian: Theoretical connection between the model potential and all-electron treatments

  Seino, J., Tarumi, M. & Nakai, H., 2014 1月 30, In: Chemical Physics Letters. 592, p. 341-348 8 p.

  研究成果: Article › 査読

  • Hamiltonian 100%
  • Diatomic Molecule 58%
  • electronics 45%
  • electrons 36%
  • Orbital 36%
  14 被引用数 (Scopus)

• Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique

  Romero, J., Charry, J. A., Nakai, H. & Reyes, A., 2014 1月 20, In: Chemical Physics Letters. 591, p. 82-87 6 p.

  研究成果: Article › 査読

  • Self-Energy 100%
  • Quasiparticle 95%
  • Electron Binding Energy 86%
  • Electron Spin 49%
  • Error 44%
  12 被引用数 (Scopus)

• Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model

  Nakai, H. & Ishikawa, A., 2014 11月 7, In: Journal of Chemical Physics. 141, 17, 174106.

  研究成果: Article › 査読

  Open Access

  • thermochemistry 100%
  • Thermochemistry 82%
  • solvation 76%
  • proposals 65%
  • Solvation 59%
  18 被引用数 (Scopus)

• Theoretical study on the selective fluorescence of PicoGreen: Binding models and photophysical properties

  Okoshi, M., Saparpakorn, P., Takada, Y., Hannongbua, S. & Nakai, H., 2014, In: Bulletin of the Chemical Society of Japan. 87, 2, p. 267-273 7 p.

  研究成果: Article › 査読

  • PicoGreen 100%
  • Fluorescence 34%
  • Chemical Method 11%
  • Binding Energy 10%
  • Quantum Yield 10%
  3 被引用数 (Scopus)
• 2015

  Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions

  Hayami, M., Seino, J. & Nakai, H., 2015 5月 28, In: Journal of Chemical Physics. 142, 20, 204110.

  研究成果: Article › 査読

  • Angular Momentum 100%
  • contraction 65%
  • Orbital 56%
  • angular momentum 56%
  • expansion 43%
  6 被引用数 (Scopus)

• A divide-and-conquer method with approximate Fermi levels for parallel computations

  Yoshikawa, T. & Nakai, H., 2015 5月 1, In: Theoretical Chemistry Accounts. 134, 5, 53.

  研究成果: Article › 査読

  • Fermi Level 100%
  • self consistent fields 58%
  • communication networks 37%
  • Hartree-Fock Calculation 35%
  • iteration 27%
  5 被引用数 (Scopus)

• Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals

  Cho, D., Ko, K. C., Ikabata, Y., Wakayama, K., Yoshikawa, T., Nakai, H. & Lee, J. Y., 2015 1月 14, In: Journal of Chemical Physics. 142, 2, 024318.

  研究成果: Article › 査読

  • Electron Spin 100%
  • scaling 83%
  • contamination 53%
  • Aromatic Structure 52%
  • density functional theory 46%
  17 被引用数 (Scopus)

• Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations

  Imamura, Y., Suzuki, K., Iizuka, T. & Nakai, H., 2015 1月 2, In: Chemical Physics Letters. 618, p. 30-36 7 p.

  研究成果: Article › 査読

  • linearity 100%
  • Orbital 86%
  • Excited State 83%
  • density functional theory 80%
  • orbitals 73%
  4 被引用数 (Scopus)

• Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units

  Yoshikawa, T. & Nakai, H., 2015 1月 30, In: Journal of Computational Chemistry. 36, 3, p. 164-170 7 p.

  研究成果: Article › 査読

  • Divide and conquer 100%
  • Computational Chemistry 94%
  • Electron Correlation 91%
  • Ab Initio Calculation 66%
  • Scaling 65%
  22 被引用数 (Scopus)

• Local response dispersion method in periodic systems: Implementation and assessment

  Ikabata, Y., Tsukamoto, Y., Imamura, Y. & Nakai, H., 2015 2月 15, In: Journal of Computational Chemistry. 36, 5, p. 303-311 9 p.

  研究成果: Article › 査読

  • Periodic System 100%
  • Electron Configuration 83%
  • Periodic Systems 75%
  • Electron 69%
  • Density Functional 49%
  3 被引用数 (Scopus)

• Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules

  Ishikawa, A. & Nakai, H., 2015 3月 16, In: Chemical Physics Letters. 624, p. 6-11 6 p.

  研究成果: Article › 査読

  • thermochemistry 100%
  • organic liquids 91%
  • Thermochemistry 82%
  • Organic Molecule 64%
  • Solvation 59%
  8 被引用数 (Scopus)

• Revisiting the extrapolation of correlation energies to complete basis set limit

  Okoshi, M., Atsumi, T. & Nakai, H., 2015 5月 30, In: Journal of Computational Chemistry. 36, 14, p. 1075-1082 8 p.

  研究成果: Article › 査読

  • Electron Correlation Energy 100%
  • Limit Set 84%
  • Extrapolation 77%
  • Error 55%
  • Energy 49%
  33 被引用数 (Scopus)

• Theoretical analysis of the oxidation potentials of organic electrolyte solvents

  Okoshi, M., Ishikawa, A., Kawamura, Y. & Nakai, H., 2015, In: ECS Electrochemistry Letters. 4, 9, p. A103-A105

  研究成果: Article › 査読

  Open Access

  • Oxidation Potential 100%
  • Electrolytes 90%
  • Oxidation 82%
  • Molecular orbitals 79%
  • Solvation 74%
  5 被引用数 (Scopus)

• Theoretical study of extremely long yet stable carbon-carbon bonds: Effect of attractive C[[ampi]]pound;H interactions and small Radical Stabilization of Diamondoids

  Cho, D., Ikabata, Y., Yoshikawa, T., Jin, Y. L. & Nakai, H., 2015, In: Bulletin of the Chemical Society of Japan. 88, 12, p. 1636-1641 6 p.

  研究成果: Article › 査読

  • Density Functional Theory 100%
  • Stabilization Energy 96%
  • Bond Energy 90%
  • Hydrocarbon 57%
  • Force 54%
  12 被引用数 (Scopus)
• 2016

  Assessment of self-consistent field convergence in spin-dependent relativistic calculations

  Nakano, M., Seino, J. & Nakai, H., 2016 7月 16, In: Chemical Physics Letters. 657, p. 65-71 7 p.

  研究成果: Article › 査読

  Open Access

  • Relativistic Calculation 100%
  • Hartree-Fock Method 79%
  • self consistent fields 58%
  • inversions 47%
  • Hartree-Fock Calculation 35%
  4 被引用数 (Scopus)

• Contrasting mechanisms for CO₂ absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations

  Nakai, H., Nishimura, Y., Kaiho, T., Kubota, T. & Sato, H., 2016 3月 1, In: Chemical Physics Letters. 647, p. 127-131 5 p.

  研究成果: Article › 査読

  • amines 100%
  • regeneration 95%
  • functionals 79%
  • carbonates 64%
  • Molecular Dynamics 62%
  28 被引用数 (Scopus)

• Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System

  Nakai, H., Sakti, A. W. & Nishimura, Y., 2016 1月 14, In: Journal of Physical Chemistry B. 120, 1, p. 217-221 5 p.

  研究成果: Article › 査読

  • Protons 100%
  • Molecular dynamics 93%
  • functionals 78%
  • Diffusion Coefficient 72%
  • Tight-Binding Method 62%
  43 被引用数 (Scopus)