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

• 2004

  Ab initio molecular orbital study of the electron emission mechanism of TiCl₃ as a reductant for an electroless deposition process

  Shimada, T., Komatsu, I., Homma, T., Nakai, H. & Osaka, T., 2004 6月, In: Electrochemistry. 72, 6, p. 462-465 4 p.

  研究成果: Article › 査読

  Open Access

  • Molecular orbitals 100%
  • Electron emission 98%
  • Electron Emission 80%
  • Electroless plating 79%
  • Deposition Process 63%
  5 被引用数 (Scopus)

• A hybrid approach combining energy density analysis with the interaction energy decomposition method

  Kawamura, Y. & Nakai, H., 2004 11月 30, In: Journal of Computational Chemistry. 25, 15, p. 1882-1887 6 p.

  研究成果: Article › 査読

  • Hybrid Approach 100%
  • Energy Density 87%
  • Energy Method 75%
  • Decomposition Method 75%
  • Interaction 50%
  30 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月 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%
  17 被引用数 (Scopus)

• New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm

  Nakai, H. & Kobayashi, M., 2004 4月 11, In: Chemical Physics Letters. 388, 1-3, p. 50-54 5 p.

  研究成果: Article › 査読

  • Gaussian Type Orbital 100%
  • Calculation Algorithm 89%
  • evaluation 38%
  • Electron Particle 32%
  • electrons 25%
  4 被引用数 (Scopus)

• New recurrence relations for the rapid evaluation of electron repulsion integrals based on the accompanying coordinate expansion formula

  Kobayashi, M. & Nakai, H., 2004 9月 1, In: Journal of Chemical Physics. 121, 9, p. 4050-4058 9 p.

  研究成果: Article › 査読

  • Angular Momentum 100%
  • evaluation 43%
  • expansion 43%
  • Electron Particle 37%
  • electrons 29%
  9 被引用数 (Scopus)

• Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH₄⁺(NH ₃)₂ and NH₃

  Yamauchi, Y., Nakai, H. & Okada, Y., 2004 12月 8, In: Journal of Chemical Physics. 121, 22, p. 11098-11103 6 p., 6.

  研究成果: Article › 査読

  • Vibrational State 100%
  • Collision 77%
  • Fourier Transform Method 64%
  • Ammonia 59%
  • Molecular Dynamics 57%
  6 被引用数 (Scopus)

• Theoretical Study on the Excited States of Psoralen Compounds Bonded to a Thymine Residue

  Nakata, A., Baba, T., Takahashi, H. & Nakai, H., 2004 1月 30, In: Journal of Computational Chemistry. 25, 2, p. 179-188 10 p.

  研究成果: Article › 査読

  • Excited States 100%
  • Psoralen 97%
  • Thymine 73%
  • Ultraviolet 66%
  • Excited State 55%
  10 被引用数 (Scopus)
• 2005

  Characterization of strained Si wafer surface by density functional theory analysis

  Sakata, K., Homma, T., Nakai, H. & Osaka, T., 2005 11月 10, In: Electrochimica Acta. 51, 5, p. 1000-1003 4 p.

  研究成果: Article › 査読

  • Density functional theory 100%
  • Characterization (materials science) 58%
  • Density Functional Theory 41%
  • Metal ions 32%
  • Adsorption 21%
  2 被引用数 (Scopus)

• Comment on "elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory" [J. Chem. Phys. 122, 164101 (2005)]

  Sutcliffe, B., Nakai, H., Hoshino, M., Miyamoto, K. & Hyodo, S. A., 2005, In: Journal of Chemical Physics. 123, 23, 237101.

  研究成果: Article › 査読

  • translational motion 100%
  • Hamiltonian 92%
  • molecular orbitals 79%
  • elimination 79%
  • Ab Initio Calculation 69%
  11 被引用数 (Scopus)

• Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process

  Shimada, T., Sakata, K., Homma, T., Nakai, H. & Osaka, T., 2005 11月 10, In: Electrochimica Acta. 51, 5, p. 906-915 10 p.

  研究成果: Article › 査読

  • Density functional theory 100%
  • Aldehydes 97%
  • Deposition Process 72%
  • Glyoxylic Acid 61%
  • Oxidation 59%
  15 被引用数 (Scopus)

• Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory

  Nakai, H., Hoshino, M., Miyamoto, K. & Hyodo, S., 2005 4月 22, In: Journal of Chemical Physics. 122, 16, 164101.

  研究成果: Article › 査読

  • translational motion 100%
  • molecular orbitals 79%
  • elimination 79%
  • Ab Initio Calculation 69%
  • Orbital 66%
  55 被引用数 (Scopus)

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

  Kawamura, Y. & Nakai, H., 2005 7月 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%
  4 被引用数 (Scopus)

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

  Nakai, H. & Kikuchi, Y., 2005 3月, 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)

• 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%
  26 被引用数 (Scopus)

• Practical performance assessment of accompanying coordinate expansion recurrence relation algorithm for computation of electron repulsion integrals

  Katouda, M., Kobayashi, M., Nakai, H. & Nagase, S., 2005 3月, In: Journal of Theoretical and Computational Chemistry. 4, 1, p. 139-149 11 p.

  研究成果: Article › 査読

  • Performance Assessment 100%
  • Electron 63%
  • Electrons 62%
  • Recurrence relation 61%
  • Valinomycin 40%
  7 被引用数 (Scopus)

• Principal component analysis with energy density of Calophyllum coumarins

  Takeuchi, M., Nakata, A. & Nakai, H., 2005 6月 5, In: Chemistry Letters. 34, 6, p. 844-845 2 p.

  研究成果: Article › 査読

  • Coumarins 100%
  • Energy 40%
  • Substituent Effect 28%
  3 被引用数 (Scopus)

• Short-time fourier transform analysis of Ab initio molecular dynamics simulation: Collision reaction between CN and C₄H₆

  Tamaoki, M., Yamauchi, Y. & Nakai, H., 2005 4月 15, In: Journal of Computational Chemistry. 26, 5, p. 436-442 7 p.

  研究成果: Article › 査読

  • Molecular Dynamics Simulation 100%
  • Short-time Fourier Transform 98%
  • Collision 65%
  • Vibrational State 55%
  • Molecular Dynamics 47%
  12 被引用数 (Scopus)

• Synthesis of the pivalamidate-bridged pentanuclear platinum(II,III) linear complexes with Pt⋯Pt interactions

  Matsumoto, K., Arai, S., Ochiai, M., Chen, W., Nakata, A., Nakai, H. & Kinoshita, S., 2005 11月 14, In: Inorganic Chemistry. 44, 23, p. 8552-8560 9 p.

  研究成果: Article › 査読

  • platinum 100%
  • dimers 93%
  • Platinum 75%
  • synthesis 74%
  • monomers 71%
  15 被引用数 (Scopus)

• Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives

  Nakai, H. & Baba, T., 2005 2月 14, In: Journal of Molecular Structure. 735-736, SPEC. ISS., p. 211-216 6 p.

  研究成果: Article › 査読

  • Spin-Orbit Coupling 100%
  • Intersystem Crossing [Singlet->triplet] 93%
  • Excited State 65%
  • Absorption Spectrum 59%
  • Time 29%
  2 被引用数 (Scopus)
• 2006

  Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Contribution of the first-order rovibration coupling

  Miyamoto, K., Hoshino, M. & Nakai, H., 2006, In: Journal of chemical theory and computation. 2, 6, p. 1544-1550 7 p.

  研究成果: Article › 査読

  • Molecular orbitals 100%
  • translational motion 72%
  • molecular orbitals 58%
  • elimination 57%
  • Ab Initio Calculation 50%
  10 被引用数 (Scopus)

• Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Møller-Plesset perturbation theory

  Hoshino, M. & Nakai, H., 2006 5月 21, In: Journal of Chemical Physics. 124, 19, 194110.

  研究成果: Article › 査読

  • translational motion 100%
  • Perturbation Theory 93%
  • molecular orbitals 79%
  • elimination 79%
  • Ab Initio Calculation 69%
  31 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月 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%
  5 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%
  65 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月 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)

• Natural atomic orbital based energy density analysis: Implementation and applications

  Baba, T., Takeuchi, M. & Nakai, H., 2006 6月 12, In: Chemical Physics Letters. 424, 1-3, p. 193-198 6 p.

  研究成果: Article › 査読

  • Atomic Orbital 100%
  • flux density 64%
  • orbitals 57%
  • Partition 40%
  • Energy 38%
  25 被引用数 (Scopus)

• Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

  Sodeyama, K., Miyamoto, K. & Nakai, H., 2006 4月 3, In: Chemical Physics Letters. 421, 1-3, p. 72-76 5 p.

  研究成果: Article › 査読

  • molecular orbitals 78%
  • Orbital 65%
  • orbitals 55%
  • Ab Initio Calculation 45%
  • Born-Oppenheimer approximation 35%
  10 被引用数 (Scopus)

• Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix

  Kobayashi, M., Akama, T. & Nakai, H., 2006, In: Journal of Chemical Physics. 125, 20, 204106.

  研究成果: Article › 査読

  • Density Matrix 100%
  • perturbation 48%
  • Energy 34%
  • energy 21%
  • Hartree-Fock Calculation 14%
  66 被引用数 (Scopus)

• Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen-Baerends-type functionals

  Imamura, Y. & Nakai, H., 2006 2月 15, In: Chemical Physics Letters. 419, 1-3, p. 297-303 7 p.

  研究成果: Article › 査読

  • trucks 100%
  • functionals 86%
  • Valence 80%
  • density functional theory 70%
  • Density Functional Theory 57%
  31 被引用数 (Scopus)

• Time-dependent density functional theory calculations for core-excited states: Assessment of standard exchange-correlation functionals and development of a novel hybrid functional

  Nakata, A., Imamura, Y., Otsuka, T. & Nakai, H., 2006, In: Journal of Chemical Physics. 124, 9, 094105.

  研究成果: Article › 査読

  • functionals 100%
  • Valence 93%
  • density functional theory 81%
  • valence 77%
  • Density Functional Theory 66%
  67 被引用数 (Scopus)
• 2007

  ²H- And¹³C-labelling studies on skeletal reorganization of 1,6-enynes

  Nakai, H. & Chatani, N., 2007 12月 5, In: Chemistry Letters. 36, 12, p. 1494-1495 2 p.

  研究成果: Article › 査読

  • Alkyne 100%
  • Double Bond 90%
  • Halide 88%
  • Cleavage 79%
  • Compound Isomer 79%
  24 被引用数 (Scopus)

• Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

  Yamauchi, Y., Ozawa, S. & Nakai, H., 2007 3月 22, In: Journal of Physical Chemistry A. 111, 11, p. 2062-2066 5 p.

  研究成果: Article › 査読

  • dimers 100%
  • Energy Transfer 93%
  • energy transfer 90%
  • Molecular Dynamics 81%
  • molecular dynamics 79%
  6 被引用数 (Scopus)

• Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

  Kobayashi, M., Imamura, Y. & Nakai, H., 2007, In: Journal of Chemical Physics. 127, 7, 074103.

  研究成果: Article › 査読

  • Electron Correlation Energy 100%
  • methodology 59%
  • scaling 51%
  • perturbation 49%
  • energy 21%
  136 被引用数 (Scopus)

• Analysis of self-interaction correction for describing core excited states

  Imamura, Y. & Nakai, H., 2007 1月 1, In: International Journal of Quantum Chemistry. 107, 1, p. 23-29 7 p.

  研究成果: Article › 査読

  • Excited State 100%
  • structural influence coefficients 95%
  • Density Functional Theory 77%
  • density functional theory 72%
  • self consistent fields 63%
  39 被引用数 (Scopus)

• Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction

  Baba, T., Ishii, M., Kikuchi, Y. & Nakai, H., 2007 5月 5, In: Chemistry Letters. 36, 5, p. 616-617 2 p.

  研究成果: Article › 査読

  • Bond Energy 100%
  • Diels-Alder Reaction 84%
  • Chemical Bond 28%
  • Application 27%
  • Molecule 10%
  10 被引用数 (Scopus)

• A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons

  Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 12月, In: Acta Materialia. 55, 20, p. 6673-6680 8 p.

  研究成果: Article › 査読

  • Chemical bonds 100%
  • Hydrides 84%
  • Enthalpy of Atomization 70%
  • Chemical Bond 65%
  • Hydrocarbons 59%
  11 被引用数 (Scopus)

• Density functional theory study on the reaction mechanism of reductants for electroless Ag deposition process

  Shimada, T., Nakai, H. & Homma, T., 2007 3月 16, In: Journal of the Electrochemical Society. 154, 4, p. D273-D276

  研究成果: Article › 査読

  • Density functional theory 100%
  • Deposition Process 72%
  • Oxidation 29%
  • Hypophosphite 22%
  • Surface 21%
  9 被引用数 (Scopus)

• Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals

  Imamura, Y., Otsuka, T. & Nakai, H., 2007 9月, In: Journal of Computational Chemistry. 28, 12, p. 2067-2074 8 p.

  研究成果: Article › 査読

  • Time-dependent Density Functional Theory 100%
  • Local-Density Approximation 81%
  • Generalized Gradient 74%
  • Excitation 57%
  • Density Functional Theory 35%
  39 被引用数 (Scopus)

• Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory

  Hoshino, M., Tsukamoto, Y. & Nakai, H., 2007 11月 15, In: International Journal of Quantum Chemistry. 107, 14, p. 2575-2585 11 p.

  研究成果: Article › 査読

  • molecular orbitals 100%
  • Ab Initio Calculation 87%
  • Orbital 83%
  • orbitals 71%
  • Diatomic Molecule 67%
  7 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月 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%
  11 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月 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 the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms

  Nakata, A., Imamura, Y. & Nakai, H., 2007 7月 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%
  42 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%
  30 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月 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%
  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月, 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%
  98 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月 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%
  13 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月 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%
  40 被引用数 (Scopus)

• Molecular orbital study on the oxidation mechanism of hydrazine and hydroxylamine as reducing agents for electroless deposition process

  Shimada, T., Tamaki, A., Nakai, H. & Homma, T., 2007 1月, In: Electrochemistry. 75, 1, p. 45-49 5 p.

  研究成果: Article › 査読

  Open Access

  • Molecular orbitals 100%
  • Hydrazine 84%
  • Electroless plating 79%
  • Reducing agents 78%
  • Deposition Process 63%
  17 被引用数 (Scopus)

• Nuclear orbital plus molecular orbital theory: Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation

  Nakai, H., 2007 11月 15, In: International Journal of Quantum Chemistry. 107, 14, p. 2849-2869 21 p.

  研究成果: Article › 査読

  • Born-Oppenheimer approximation 100%
  • Wave Function 86%
  • molecular orbitals 73%
  • Ab Initio Calculation 64%
  • Orbital 61%
  69 被引用数 (Scopus)

• Theoretical design of monofunctional psoralen compounds in photochemotherapy

  Nakata, A., Baba, T. & Nakai, H., 2007 12月 1, In: Bulletin of the Chemical Society of Japan. 80, 7, p. 1341-1349 9 p.

  研究成果: Article › 査読

  • Psoralen 100%
  • 5-Methoxypsoralen 40%
  • Psoralens 37%
  • Density Functional Theory 29%
  • Thymine 25%
  4 被引用数 (Scopus)

• Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

  Yamauchi, Y., Akiba, K. Y. & Nakai, H., 2007 9月 5, In: Chemistry Letters. 36, 9, p. 1120-1121 2 p.

  研究成果: Article › 査読

  • Hypervalence 100%
  • Bond Energy 94%
  • Energy 39%
  • Pyrimidine 37%
  • Density Functional Theory 25%
  10 被引用数 (Scopus)