中井 浩巳

研究成果

年別の研究成果 1990 2021

• 6242 被引用数
• 39 h-index
• 290 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

• Article

  Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone

  Nakai, H. & Sodeyama, K., 2003 10 3, In: Journal of Molecular Structure: THEOCHEM. 637, 1-3, p. 27-35 9 p.

  研究成果: Article › 査読

  • Tropolone 100%
  • Malonaldehyde 83%
  • Protons 58%
  • Malondialdehyde 55%
  • Transfer Reaction 53%
  22 被引用数 (Scopus)

• Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C₂H₄ - CH₄ complexes

  Imamura, Y. & Nakai, H., 2008 7 30, In: Journal of Computational Chemistry. 29, 10, p. 1555-1563 9 p.

  研究成果: Article › 査読

  • Coupled Cluster Singles and Doubles Theory 100%
  • Electron Correlation Energy 94%
  • Coupled Cluster Theory 94%
  • Energy Density 86%
  • Perturbation Theory 80%
  12 被引用数 (Scopus)

• Energy density analysis of cluster size dependence of surface-molecule interactions: H₂, C₂H₂, C₂H ₄, and CO adsorption onto Si(100)-(2×1) surface

  Nakai, H., Katouda, M. & Kawamura, Y., 2004 9 8, In: Journal of Chemical Physics. 121, 10, p. 4893-4900 8 p.

  研究成果: Article › 査読

  • flux density 100%
  • adsorption 95%
  • Molecular Cluster 81%
  • molecules 66%
  • Adsorption 61%
  28 被引用数 (Scopus)

• Energy density analysis of cluster size dependence of surface-molecule interactions (II): Formate adsorption onto a Cu(111) surface

  Nakai, H. & Kikuchi, Y., 2006 6 1, In: Journal of Computational Chemistry. 27, 8, p. 917-925 9 p.

  研究成果: Article › 査読

  • Adsorption 100%
  • Energy Density 99%
  • Formate 81%
  • Molecules 78%
  • Cluster Model 73%
  13 被引用数 (Scopus)

• Energy density analysis of embedded cluster models for an MgO crystal

  Kawamura, Y. & Nakai, H., 2005 7 10, In: Chemical Physics Letters. 410, 1-3, p. 64-69 6 p.

  研究成果: Article › 査読

  • Cohesive Energy 100%
  • Cluster Model 94%
  • Ionic Crystal 73%
  • ionic crystals 64%
  • flux density 61%
  16 被引用数 (Scopus)

• Energy density analysis of internal methyl rotations in halogenated toluenes

  Kawamura, Y. & Nakai, H., 2003 1 24, In: Chemical Physics Letters. 368, 5-6, p. 673-679 7 p.

  研究成果: Article › 査読

  • toluene 100%
  • flux density 73%
  • Toluene 68%
  • Energy 43%
  • nuclear energy 19%
  23 被引用数 (Scopus)

• Energy density analysis of the chemical bond between atoms in perovskite-type hydrides

  Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 10 31, In: Journal of Alloys and Compounds. 446-447, p. 96-100 5 p.

  研究成果: Article › 査読

  • Chemical bonds 100%
  • Perovskite 92%
  • Hydrides 84%
  • Atoms 69%
  • Chemical Bond 65%
  10 被引用数 (Scopus)

• Energy density analysis with Kohn-Sham orbitals

  Nakai, H., 2002 9 2, In: Chemical Physics Letters. 363, 1-2, p. 73-79 7 p.

  研究成果: Article › 査読

  • Orbital 100%
  • flux density 96%
  • orbitals 85%
  • partitions 76%
  • Energy 57%
  105 被引用数 (Scopus)

• Energy expression of the chemical bond between atoms in metal oxides

  Shinzato, Y., Saito, Y., Yoshino, M., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2011 7, In: Journal of Physics and Chemistry of Solids. 72, 7, p. 853-861 9 p.

  研究成果: Article › 査読

  • Chemical bonds 100%
  • chemical bonds 76%
  • Atoms 69%
  • Chemical Bond 65%
  • metal oxides 64%
  7 被引用数 (Scopus)

• Estimation of redox potential of strained si by density functional theory calculation

  Sakata, K., Ishizaki, S., Nakai, H. & Homma, T., 2008 3 13, In: Journal of Physical Chemistry C. 112, 10, p. 3538-3542 5 p.

  研究成果: Article › 査読

  • Density functional theory 100%
  • Oxidation-Reduction 87%
  • Redox Potential 64%
  • density functional theory 51%
  • Density Functional Theory 41%
  3 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 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%
  9 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 100%
  • operators 92%
  • Density Functional Theory 80%
  • Exchange-Correlation Potential 69%
  • Kinetic Energy 50%
  3 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 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%
  5 被引用数 (Scopus)

• Extension of density functional theory to nuclear orbital plus molecular orbital theory: Self-consistent field calculations with the collesalvetti electronnucleus correlation functional

  Imamura, Y., Tsukamoto, Y., Kiryu, H. & Nakai, H., 2009 10 5, In: Bulletin of the Chemical Society of Japan. 82, 9, p. 1133-1139 7 p.

  研究成果: Article › 査読

  • Ab Initio Calculation 100%
  • Orbital 95%
  • Electron Correlation Energy 77%
  • Density Functional Theory 71%
  • Ammonium Ion 66%
  16 被引用数 (Scopus)

• Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems

  Nakai, H., Kurabayashi, Y., Katouda, M. & Atsumi, T., 2007 4 11, In: Chemical Physics Letters. 438, 1-3, p. 132-138 7 p.

  研究成果: Article › 査読

  • flux density 100%
  • boundary conditions 89%
  • evaluation 79%
  • Energy 59%
  • Enthalpy of Atomization 35%
  31 被引用数 (Scopus)

• Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions

  Imamura, Y., Takahashi, A., Okada, T., Ohno, T. & Nakai, H., 2010 3 26, In: Physical Review B - Condensed Matter and Materials Physics. 81, 11, 115136.

  研究成果: Article › 査読

  • Plane Wave 100%
  • plane waves 62%
  • flux density 60%
  • Boundary conditions 57%
  • boundary conditions 53%
  1 被引用数 (Scopus)

• Extension of energy density analysis to treating chemical bonds in molecules

  Nakai, H. & Kikuchi, Y., 2005 3, In: Journal of Theoretical and Computational Chemistry. 4, 1, p. 317-331 15 p.

  研究成果: Article › 査読

  • Chemical bonds 100%
  • Energy Density 83%
  • chemical bonds 76%
  • Bond Energy 75%
  • Ethylene 70%
  35 被引用数 (Scopus)

• Extension of frozen-orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory

  Imamura, Y., Baba, T. & Nakai, H., 2009 7 20, In: Chemistry Letters. 38, 6, p. 528-529 2 p.

  研究成果: Article › 査読

  • Orbital 100%
  • Density Functional Theory 75%
  • Molecule 42%
  4 被引用数 (Scopus)

• Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

  Kobayashi, M. & Nakai, H., 2008, In: Journal of Chemical Physics. 129, 4, 044103.

  研究成果: Article › 査読

  • Coupled Cluster Theory 100%
  • Coupled Cluster 93%
  • scaling 51%
  • Electron Correlation Energy 50%
  • Molecular Cluster 48%
  116 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 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%
  13 被引用数 (Scopus)

• Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms

  Nakata, A., Imamura, Y. & Nakai, H., 2007 7 1, In: Journal of chemical theory and computation. 3, 4, p. 1295-1305 11 p.

  研究成果: Article › 査読

  • Excitation energy 100%
  • Excited states 98%
  • Atoms 61%
  • valence 43%
  • Valence 34%
  36 被引用数 (Scopus)

• Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings

  Uratani, H., Morioka, T., Yoshikawa, T. & Nakai, H., 2020 12 8, In: Journal of chemical theory and computation. 16, 12, p. 7299-7313 15 p.

  研究成果: Article › 査読

  • Excited states 100%
  • Molecular dynamics 67%
  • Density functional theory 59%
  • functionals 56%
  • Relaxation 55%
  1 被引用数 (Scopus)

• Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

  Touma, T., Kobayashi, M. & Nakai, H., 2011 12, In: Theoretical Chemistry Accounts. 130, 4-6, p. 701-709 9 p.

  研究成果: Article › 査読

  • Polarizability 100%
  • buffers 82%
  • scaling 67%
  • evaluation 61%
  • Coupled Cluster Theory 43%
  11 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

  • Bond Rotation 100%
  • Hartree-Fock Calculation 86%
  • Electron Correlation 84%
  • self consistent fields 71%
  • Double Bond 55%
  7 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 Correlation 100%
  • Excited State 66%
  • density functional theory 64%
  • Tight-Binding Method 62%
  • Density Functional Theory 52%

• 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 100%
  • Hypophosphite 98%
  • Formaldehyde 92%
  • Deposition Process 80%
  • Nickel 68%
  2 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

  • Coupled Cluster Theory 100%
  • occupation 75%
  • Orbital 61%
  • Coupled Cluster 46%
  • Distribution Function 45%
  3 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 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%
  11 被引用数 (Scopus)

• Frozen-orbital analysis of the excited states of metal complexes in high symmetry: O_h case

  Nakai, H., Morita, H. & Nakatsuji, H., 1996 12 1, In: Journal of physical chemistry. 100, 39, p. 15753-15759 7 p.

  研究成果: Article › 査読

  • Excited states 100%
  • Metal complexes 97%
  • Excited State 47%
  • orbitals 42%
  • symmetry 34%
  8 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

  • Electric Shielding Constant 100%
  • magnetic shielding 87%
  • radiation shielding 84%
  • formalism 48%
  • Chemical Transformation 42%
  5 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 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%
  10 被引用数 (Scopus)

• Generalized Møller-Plesset partitioning in multiconfiguration perturbation theory

  Kobayashi, M., Szabados, Á., Nakai, H. & Surján, P. R., 2010 7 13, In: Journal of chemical theory and computation. 6, 7, p. 2024-2033 10 p.

  研究成果: Article › 査読

  • Wave Function 100%
  • Perturbation Theory 99%
  • perturbation theory 71%
  • Orthogonal functions 41%
  • Wave functions 39%
  41 被引用数 (Scopus)

• 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

  • ammonia 100%
  • Electric Field 88%
  • density functional theory 75%
  • synthesis 71%
  • Density Functional Theory 61%
  8 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

  • Density Functional 98%
  • Excited States 97%
  • Divide and conquer 88%
  • Proton Transfer 60%
  • Excited State 53%
  7 被引用数 (Scopus)

• Grid-based energy density analysis: Implementation and assessment

  Imamura, Y., Takahashi, A. & Nakai, H., 2007, In: Journal of Chemical Physics. 126, 3, 034103.

  研究成果: Article › 査読

  • grids 100%
  • flux density 97%
  • Energy 57%
  • Enthalpy of Atomization 56%
  • atomizing 56%
  29 被引用数 (Scopus)

• 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 100%
  • cations 91%
  • Density Functional Theory 80%
  • radii 79%
  • Dissociative Adsorption 53%
  6 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

  • Density Functional 98%
  • Molecular Dynamics 91%
  • Divide and conquer 88%
  • Parallelization 83%
  • Replica 59%
  2 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 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%
  51 被引用数 (Scopus)

• Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: Energy transfer spectrogram

  Yamauchi, Y. & Nakai, H., 2005, In: Journal of Chemical Physics. 123, 3, 034101.

  研究成果: Article › 査読

  • spectrograms 100%
  • Energy Transfer 66%
  • energy transfer 63%
  • flux density 62%
  • Molecular Dynamics 57%
  25 被引用数 (Scopus)

• Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

  Nakata, A., Imamura, Y. & Nakai, H., 2006, In: Journal of Chemical Physics. 125, 6, 064109.

  研究成果: Article › 査読

  • Valence 100%
  • Orbital 94%
  • valence 83%
  • excitation 55%
  • orbitals 34%
  61 被引用数 (Scopus)

• Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

  Sodeyama, K., Nishizawa, H., Hoshino, M., Kobayashi, M. & Nakai, H., 2007 1 12, In: Chemical Physics Letters. 433, 4-6, p. 409-415 7 p.

  研究成果: Article › 査読

  • molecular orbitals 100%
  • Molecular Orbital 92%
  • Ab Initio Calculation 87%
  • generators 84%
  • Orbital 83%
  11 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 100%
  • Protons 65%
  • hydroxides 62%
  • Pump 53%
  • Ions 50%
  1 被引用数 (Scopus)

• Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree-Fock Method Based on the Infinite-Order Douglas-Kroll-Hess Relativistic Hamiltonian with Local Unitary Transformation

  Nakajima, Y., Seino, J. & Nakai, H., 2016 5 10, In: Journal of chemical theory and computation. 12, 5, p. 2181-2190 10 p.

  研究成果: Article › 査読

  • Hartree-Fock Method 100%
  • Hamiltonians 86%
  • Hamiltonian 83%
  • gradients 47%
  • Molecules 47%
  5 被引用数 (Scopus)

• Implementation of divide-and-conquer method including hartree-fock exchange interaction

  Akama, T., Kobayashi, M. & Nakai, H., 2007 9 1, In: Journal of Computational Chemistry. 28, 12, p. 2003-2012 10 p.

  研究成果: Article › 査読

  • Divide and conquer 75%
  • Exchange Interaction 64%
  • Density Functional Theory 41%
  • Energy 27%
  • Density of State 20%
  103 被引用数 (Scopus)

• Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy

  Kobayashi, M. & Nakai, H., 2006 3 10, In: Chemical Physics Letters. 420, 1-3, p. 250-255 6 p.

  研究成果: Article › 査読

  • Density Matrix 100%
  • quadratures 37%
  • Energy 34%
  • energy 21%
  • numerical integration 19%
  34 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 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%
  8 被引用数 (Scopus)

• Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit

  Seino, J. & Nakai, H., 2016 9 30, In: Journal of Computational Chemistry. p. 2304-2315 12 p.

  研究成果: Article › 査読

  • Electron Correlation Energy 100%
  • Model Fitting 89%
  • Limit Set 84%
  • Extrapolation 57%
  • Error 55%
  6 被引用数 (Scopus)

• Interpretation of intermolecular geometric isotope effect in hydrogen bonds: Nuclear orbital plus molecular orbital study

  Ikabata, Y., Imamura, Y. & Nakai, H., 2011 3 3, In: Journal of Physical Chemistry A. 115, 8, p. 1433-1439 7 p.

  研究成果: Article › 査読

  • isotope effect 100%
  • hydrogen bonds 95%
  • Isotope Effect 93%
  • molecular orbitals 90%
  • Molecular Orbital 83%
  21 被引用数 (Scopus)

• Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

  Nakai, H., Ikabata, Y., Tsukamoto, Y., Imamura, Y., Miyamoto, K. & Hoshino, M., 2007 10 21, In: Molecular Physics. 105, 19-22, p. 2649-2657 9 p.

  研究成果: Article › 査読

  • isotope effect 100%
  • Isotopes 99%
  • Isotope Effect 93%
  • molecular orbitals 90%
  • Ab Initio Calculation 79%
  15 被引用数 (Scopus)

• Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?

  Akama, T., Fujii, A., Kobayashi, M. & Nakai, H., 2007 10 21, In: Molecular Physics. 105, 19-22, p. 2799-2804 6 p.

  研究成果: Article › 査読

  • Polyenes 100%
  • Hartree-Fock Method 93%
  • Polyene 78%
  • Error 38%
  • cut-off 37%
  38 被引用数 (Scopus)