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

• 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月 11, In: Journal of Physical Chemistry A. 122, 1, p. 33-40 8 p.

  研究成果: Article › 査読

  • ice 100%
  • functionals 95%
  • Molecular Dynamics 75%
  • molecular dynamics 73%
  • Proton 66%
  13 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)

• 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)

• Density functional theory analysis of reaction mechanism of hypophosphite ions on metal surfaces

  Kunimoto, M., Shimada, T., Odagiri, S., Nakai, H. & Homma, T., 2011, In: Journal of the Electrochemical Society. 158, 9, p. D585-D589

  研究成果: Article › 査読

  • Density functional theory 100%
  • Hypophosphite 88%
  • Ions 61%
  • Dehydrogenation 46%
  • Adsorption 43%
  26 被引用数 (Scopus)

• Density Functional Theory Analysis of Elementary Reactions in NO_x Reduction on Rh Surfaces and Rh Clusters

  Deushi, F., Ishikawa, A. & Nakai, H., 2017 7月 20, In: Journal of Physical Chemistry C. 121, 28, p. 15272-15281 10 p.

  研究成果: Article › 査読

  • Density functional theory 100%
  • Atoms 69%
  • density functional theory 51%
  • Molecular Cluster 43%
  • Density Functional Theory 41%
  18 被引用数 (Scopus)

• Density functional theory analysis for orbital interaction between hypophosphite ions and metal surfaces

  Kunimoto, M., Nakai, H. & Homma, T., 2011, In: Journal of the Electrochemical Society. 158, 10, p. D626-D633

  研究成果: Article › 査読

  • Density functional theory 100%
  • Hypophosphite 88%
  • Ions 61%
  • Orbital 55%
  • Metals 42%
  21 被引用数 (Scopus)

• Density functional study on core ionization spectra of cytidine and its fragments

  Thompson, A., Saha, S., Wang, F., Tsuehimoehi, T., Nakata, A., Imamura, Y. & Nakai, H., 2009, In: Bulletin of the Chemical Society of Japan. 82, 2, p. 187-195 9 p.

  研究成果: Article › 査読

  • Cytidine 100%
  • Ionization 66%
  • Cytosine 63%
  • Density Functional Theory 51%
  • Ionization Potential 11%
  16 被引用数 (Scopus)

• Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

  Sato, T. & Nakai, H., 2009, In: Journal of Chemical Physics. 131, 22, 224104.

  研究成果: Article › 査読

  • Polarizability 100%
  • coefficients 52%
  • approximation 50%
  • Multipole 45%
  • Density Functional Theory 40%
  152 被引用数 (Scopus)

• Decomposition of effective exchange integrals of radical dimers using bond energy density analysis

  Ikabata, Y. & Nakai, H., 2017, In: Chemistry Letters. 46, 6, p. 879-882 4 p.

  研究成果: Article › 査読

  • Bond Energy 100%
  • Chemical Bond 85%
  • Energy 41%
  1 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月 5, In: Journal of Computational Chemistry. 40, 15, p. 1538-1549 12 p.

  研究成果: Article › 査読

  • Molecular Dynamics Simulation 100%
  • Density Functional 94%
  • Divide and conquer 84%
  • Quantum Systems 70%
  • Molecular Dynamics 47%
  38 被引用数 (Scopus)

• Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations

  Takashima, C., Seino, J. & Nakai, H., 2021 8月 16, In: Chemical Physics Letters. 777, 138691.

  研究成果: Article › 査読

  • Relativistic Calculation 100%
  • Hydrogen Halide 78%
  • Chemical Transformation 36%
  • halides 31%
  • electron scattering 25%
  1 被引用数 (Scopus)

• 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%
  22 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)

• Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field

  Yamagata, Y., Imamura, Y. & Nakai, H., 2012 3月 19, In: Chemical Physics Letters. 530, p. 132-136 5 p.

  研究成果: Article › 査読

  • Physical Quantity 100%
  • Hartree-Fock Calculation 78%
  • self consistent fields 64%
  • Electric Field 28%
  • Polarization 24%
  2 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月 1, In: Nature communications. 11, 1, 843.

  研究成果: Article › 査読

  Open Access

  • Nanotubes 100%
  • 1,2-cyclohexanediamine 80%
  • Protons 74%
  • nanotubes 69%
  • Nanochannel 65%
  86 被引用数 (Scopus)

• Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions

  Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., 2017 11月 5, In: Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.

  研究成果: Article › 査読

  • Divide and conquer 100%
  • Coupled Cluster 96%
  • Electron Correlation 91%
  • Perturbation Theory 88%
  • Electron 78%
  9 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)

• Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

  Imamura, Y., Kiryu, H. & Nakai, H., 2008 4月 15, In: Journal of Computational Chemistry. 29, 5, p. 735-740 6 p.

  研究成果: Article › 査読

  • Nucleus 100%
  • Electron 85%
  • Electron Density 76%
  • Ab Initio Calculation 72%
  • Orbital 69%
  31 被引用数 (Scopus)

• CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

  Zhanpeisov, N. U., Nakatsuji, H., Hada, M., Nakai, H. & Anpo, M., 1996 12月, In: Catalysis Letters. 42, 3-4, p. 173-176 4 p.

  研究成果: Article › 査読

  • Zeolites 100%
  • Adsorption 80%
  • Copper 67%
  • Zeolite 63%
  • Atoms 17%
  10 被引用数 (Scopus)

• 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)

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

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

  研究成果: Article › 査読

  Open Access

  • Density functional theory 100%
  • Ammonia 71%
  • ammonia 68%
  • Nanoparticles 66%
  • density functional theory 51%
  47 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月 14, In: Journal of Physical Chemistry C. 124, 19, p. 10462-10469 8 p.

  研究成果: Article › 査読

  • Dehydrogenation 100%
  • Perovskite 98%
  • dehydrogenation 92%
  • Ethane 90%
  • mars 84%
  10 被引用数 (Scopus)

• Bond Energy Density Analysis Combined with Informatics Technique

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

  研究成果: Article › 査読

  • Bond Energy 100%
  • Chemical Bond 85%
  • flux density 70%
  • chemical bonds 40%
  • dissociation 28%
  3 被引用数 (Scopus)

• Bond energy analysis revisited and designed toward a rigorous methodology

  Nakai, H., Ohashi, H., Imamura, Y. & Kikuchi, Y., 2011 9月 28, In: Journal of Chemical Physics. 135, 12, 124105.

  研究成果: Article › 査読

  • Bond Energy 100%
  • methodology 71%
  • decomposition 66%
  • energy 26%
  • Strength 18%
  5 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)

• A theoretical study of the photochemical reductive elimination and thermal oxidative addition of molecular hydrogen from and to the Ir-complex

  Hayashi, Y., Nakai, H., Tokita, Y. & Nakatsuji, H., 1998 6月, In: Theoretical Chemistry Accounts. 99, 4, p. 210-214 5 p.

  研究成果: Article › 査読

  • Reductive Elimination Reaction 100%
  • elimination 89%
  • Excited State 72%
  • hydrogen 56%
  • Ground State 54%

• 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)

• 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)

• Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density

  Maier, T. M., Ikabata, Y. & Nakai, H., 2021 6月 7, In: Journal of Chemical Physics. 154, 21, 214101.

  研究成果: Article › 査読

  • functionals 100%
  • flux density 84%
  • Enthalpy of Atomization 74%
  • gradients 69%
  • expansion 66%
  6 被引用数 (Scopus)

• Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

  Tsuchimochi, T., Kobayashi, M., Nakata, A., Imamura, Y. & Nakai, H., 2008 11月 15, In: Journal of Computational Chemistry. 29, 14, p. 2311-2316 6 p.

  研究成果: Article › 査読

  • Time-dependent Density Functional Theory 100%
  • Excited States 81%
  • Projection Method 58%
  • Density Functional Theory 35%
  • Hamiltonian 32%
  24 被引用数 (Scopus)

• Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

  Akama, T., Imamura, Y. & Nakai, H., 2010, In: Chemistry Letters. 39, 4, p. 407-409 3 p.

  研究成果: Article › 査読

  • Density Functional Theory 100%
  • Energy 75%
  • Valence 70%
  • Application 50%
  18 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)

• An extension of ab initio molecular orbital theory to nuclear motion

  Tachikawa, M., Mori, K., Nakai, H. & Iguchi, K., 1998, In: Chemical Physics Letters. 290, 4-6, p. 437-442 6 p.

  研究成果: Article › 査読

  • molecular orbitals 78%
  • Ab Initio Calculation 68%
  • Bond Length 34%
  • exponents 30%
  • harmonics 27%
  198 被引用数 (Scopus)

• An Element-Substituted Cyclobutadiene Exhibiting High-Energy Blue Phosphorescence

  Shoji, Y., Ikabata, Y., Ryzhii, I., Ayub, R., El Bakouri, O., Sato, T., Wang, Q., Miura, T., Karunathilaka, B. S. B., Tsuchiya, Y., Adachi, C., Ottosson, H., Nakai, H., Ikoma, T. & Fukushima, T., 2021 9月 27, In: Angewandte Chemie - International Edition. 60, 40, p. 21817-21823 7 p.

  研究成果: Article › 査読

  • Phosphorescence 100%
  • Triplet State 55%
  • Ground state 55%
  • Derivatives 45%
  • Blue 40%
  10 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)

• 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)

• Analysis on excitation of molecules with I_h symmetry: Frozen orbital analysis and general rules

  Baba, T., Imamura, Y., Okamoto, M. & Nakai, H., 2008 3月 5, In: Chemistry Letters. 37, 3, p. 322-323 2 p.

  研究成果: Article › 査読

  • Orbital 100%
  • Molecule 42%
  • Energy 38%
  • Excited State 32%
  3 被引用数 (Scopus)

• Analysis of the behavior of Zn atoms with a Pb additive on the surface during Zn electrodeposition

  Onabuta, Y., Kunimoto, M., Ono, F., Fukunaka, Y., Nakai, H., Zangari, G. & Homma, T., 2022 5月, In: Electrochemistry Communications. 138, 107291.

  研究成果: Article › 査読

  Open Access

  • Electrodeposition 100%
  • Atoms 80%
  • Additive 52%
  • Hexagonal Space Group 40%
  • Density functional theory 38%
  1 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)

• An Air- and Water-Stable B₄N₄-Heteropentalene Serving as a Host Material for a Phosphorescent OLED

  Kashida, J., Shoji, Y., Ikabata, Y., Taka, H., Sakai, H., Hasobe, T., Nakai, H. & Fukushima, T., 2021 10月 25, In: Angewandte Chemie - International Edition. 60, 44, p. 23812-23818 7 p.

  研究成果: Article › 査読

  • Antiaromatic Compound 100%
  • Phosphorescence 99%
  • Excited states 91%
  • Quantum efficiency 85%
  • Ground state 82%
  12 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)

• 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)

• 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月 31, In: ACS Omega. 5, 12, p. 6846-6851 6 p.

  研究成果: Article › 査読

  Open Access

  • Catalyst supports 100%
  • Ammonia 80%
  • Agglomeration 73%
  • Electric fields 69%
  • Electric Field 68%
  15 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)

• Activation of O₂ on Cu, Ag, and Au surfaces for the epoxidation of ethylene: Dipped adcluster model study

  Nakatsuji, H., Hu, Z. M., Nakai, H. & Ikeda, K., 1997 10月 8, In: Surface Science. 387, 1-3, p. 328-341 14 p.

  研究成果: Article › 査読

  • epoxidation 100%
  • Epoxidation 99%
  • inorganic peroxides 68%
  • Ethylene 60%
  • ethylene 55%
  67 被引用数 (Scopus)

• 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)

• 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)

• Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

  Atsumi, T. & Nakai, H., 2010 4月 16, In: Chemical Physics Letters. 490, 1-3, p. 102-108 7 p.

  研究成果: Article › 査読

  • Monte Carlo Method 100%
  • self consistent fields 95%
  • Molecular Dynamics 69%
  • molecular dynamics 68%
  • optimization 62%
  14 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)

• 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)