論文一覧

2017年 | 2016年 | 2015年 | 2014年 | 2013年 | 2012年 | 2011年
2010年 | 2009年 | 2008年 | 2007年 | 2006年 | 2005年 | 2004年 | 2003年 | 2002年 | 2001年
2000年 | 1999年 | 1998年 | 1997年 | 1996年 | 1995年 | 1994年 | 1993年 | 1992年 | 1991年 | 1990年

2017年
  1. "Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions"
    M. Nakano, T. Yoshikawa, S. Hirata, J. Seino, and H. Nakai, J. Comput. Chem. (in press).

  2. "Near-Infrared Absorption of π-Stacking Columns Composed of Trioxotriangulene Neutral Radicals"
    Y. Ikabata, Q. Wang, T. Yoshikawa, A. Ueda, T. Murata, K. Kariyazono, M. Moriguchi, H. Okamoto, Y. Morita, H. Nakai, npj Quantum Materials, 2, 27 (2017).

  3. "Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method"
    T. Oyama, Y. Ikabata, J. Seino and H. Nakai, Chem. Phys. Lett., 680, 37 (2017).

  4. "Decomposition of Effective Exchange Integrals of Radical Dimers Using Bond Energy Density Analysis"
    Y. Ikabata and H. Nakai, Chem. Lett., 46, 879 (2017).

  5. "Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level"
    H. Nakai and T. Yoshikawa, J. Chem. Phys., 146, 124123 (2017).

  6. "Universal formulation of second-order generalized Møller-Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian"
    M. Nakano, J. Seino, and H. Nakai, Chem. Phys. Lett., 675, 137 (2017).

  7. "Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (II): The restricted open-shell approach"
    M. Nakano, R. Nakamura, J. Seino, and H. Nakai, Int. J. Quantum Chem., 117, e25366 (2017).

  8. "Relativistic effect on enthalpy of formation for transition-metal complexes"
    Y. Nakajima, J. Seino, and H. Nakai, Chem. Phys. Lett., 673, 24 (2017).

  9. "Unveiling a New Aspect of Simple Aryboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules"
    Y. Shoji, Y. Ikabata, Q. Wang, D. Nemoto, A. Sakamoto, N. Tanaka, J. Seino, H. Nakai, and T. Fukushima, J. Am. Chem. Soc., 139, 2728 (2017).

  10. "Systematic Investigation of the Thermodynamic Properties of Amine Solvents for CO2 Chemical Absorption Using the Cluster-Continuum Model"
    K. Teranishi, A. Ishikawa, H. Sato, and H. Nakai, Bull. Chem. Soc. Jpn., 90, 451 (2017).

  11. "Divide-and-Conquer-Type Density-Functional Tight-Binding Simulations of Hydroxide Ion Diffusion in Bulk Water"
    A. W. Sakti, Y. Nishimura, and H. Nakai, J. Phys. Chem. B., 121, 1362 (2017).

  12. "Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach"
    M. Nakano, J. Seino, and H. Nakai, Int. J. Quantum Chem., 117, e25356 (2017).

  13. "Theoretical Analysis of Interactions between Potassium Ions and Organic Electrolyte Solvents: A Comparison with Lithium, Sodium, and Magnesium Ions"
    M. Okoshi, Y. Yamada, S. Komada, A. Yamada, and H. Nakai, J. Electrochem. Soc., 164, A54 (2017).
2016年
  1. "Relativistic frozen core potential scheme with relaxation of core electrons"
    Y. Nakajima, J. Seino, M. Hayami, and H. Nakai, Chem. Phys. Lett., 663, 97 (2016).

  2. "Efficient pole-search algorithm for dynamic polarizability: Towards alternative excited-state calculation for large systems"
    H. Nakai, T. Yoshikawa, and Y. Nonaka, J. Comput. Chem., 38, 7 (2017).

  3. "The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies"
    Y. Tsukamoto, Y. Ikabata, J. Romero, A. Reyes, and H. Nakai, Phys. Chem. Chem. Phys., 18, 27422 (2016).

  4. "Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit"
    J. Seino and H. Nakai, J. Comput. Chem., 37, 2304 (2016).

  5. "Assessment of self-consistent field convergence in spin-dependent relativistic calculations"
    M. Nakano, J. Seino, and H. Nakai, Chem. Phys. Lett., 657, 65 (2016).

  6. "Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules"
    A. Ishikawa, M. Kamata, and H. Nakai, Chem. Phys. Lett., 655-656, 103 (2016).
  7. “Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density functional tight-binding, and massively parallel computation”
    H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, and H. Nakai, J. Comput. Chem., 37, 1983 (2016).

  8. “Quantum chemistry beyond Born-Oppenheimer approximation on a quantum computer: a simulated phase estimation study”
    L. Veis, J. Višňák, H. Nishizawa, H. Nakai, and J. Pittner, Int. J. Quantum Chem., 116, 1328 (2016).

  9. "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"
    Y. Nakajima, J. Seino, and H. Nakai, J. Chem. Theory Comput., 12, 2181 (2016).
  10. "Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential"
    A. Ishikawa and H. Nakai, Chem. Phys. Lett., 650, 159 (2016).
  11. "Contrasting mechanisms for CO2 absorption and regeneration processes in aqueous amine solutions: Insights from density-functional tight-binding molecular dynamics simulations"
    H. Nakai, Y. Nishimura, T. Kaiho, T. Kubota, and H. Sato, Chem. Phys. Lett., 647, 127 (2016).
2015年
  1. "Divide-and-conquer-type density-functional tight-binding simulations of proton diffusion in a bulk water system"
    H. Nakai, A. W. Sakti, and Y. Nishimura, J. Phys. Chem. B, 120, 217 (2016).
  2. "Theoretical Study of Extremely Long yet Stable Carbon-Carbon Bonds: Effect of Attractive C∙∙∙H Interactions and Small Radical Stabilization of Diamondoids”
    D. Cho, Y. Ikabata, T. Yoshikawa, J. Y. Lee, and H. Nakai, Bull. Chem. Soc. Jpn., 88, 1636 (2015).
  3. "Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents"
    M. Okoshi, A. Ishikawa, Y. Kawamura, and H. Nakai, ECS Electrochem. Lett., 4, A103 (2015).
  4. "Accompanying coordinate expansion and recurrence relation method using a transfer relation scheme for electron repulsion integrals with high angular momenta and long contractions"
    M. Hayami, J. Seino, and H. Nakai, J. Chem. Phys., 142, 204110 (2015).
  5. "A divide-and-conquer method with approximate Fermi levels for parallel computations"
    T. Yoshikawa and H. Nakai, Theor. Chem. Acc., 134, 53 (2015).
  6. "Revisiting the extrapolation of correlation energies to complete basis set limit"
    M. Okoshi, T. Atsumi, and H. Nakai, J. Comput. Chem., 36, 1075 (2015).
  7. "Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules"
    A. Ishikawa and H. Nakai, Chem. Phys. Lett., 624, 6 (2015).
2014年
  1. "Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals"
    D. Cho, K. C. Ko, Y. Ikabata, K. Wakayama, T. Yoshikawa, H. Nakai, and J. Y. Lee, J. Chem. Phys., 142, 024318 (2015).
  2. "Local response dispersion method in periodic systems: Implementation and assessment"
    Y. Ikabata, Y. Tsukamoto, Y. Imamura, and H. Nakai, J. Comput. Chem., 36, 303 (2015).
  3. "Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations"
    Y. Imamura, K. Suzuki, T. Iizuka, and H. Nakai, Chem. Phys. Lett., 618, 30 (2015).
  4. "Linear-scaling self-consistent field calculations based on divide-and-conquer method using resolution-of-identity approximation on graphical processing units"
    T. Yoshikawa and H. Nakai, J. Comput. Chem., 36, 164 (2015).
  5. "Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model"
    H. Nakai and A. Ishikawa, J. Chem. Phys., 141, 174106 (2014).
  6. "Theoretical Study on Excess-Electron Transfer in DNA Based on the Marcus Theory"
    Y. Takada, M. Okoshi, M. Hoshino, A. Ishikawa, M. Isikawa, and H. Nakai, J. Comput. Chem. Jpn., 13, 242 (2014). (in Japanese)
  7. "Extension of accompanying coordinate expansion and recurrence relations method for general-contraction basis sets"
    M. Hayami, J. Seino, and H. Nakai, J. Comput. Chem., 35, 1517 (2014).
  8. "Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function"
    M. Okoshi and H. Nakai, J. Comput. Chem., 35, 1473 (2014).
2013年
  1. "Frozen core potential scheme with a relativistic electronic Hamiltonian: theoretical connection between the model potential and all-electron treatments"
    J. Seino, M. Tarumi, and H. Nakai, Chem. Phys. Lett., 592, 341 (2014).
  2. "Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation"
    Y. Nakajima, J. Seino, and H. Nakai, J. Chem. Phys., 139, 244107 (2013).
  3. "Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique"
    J. Romero, J. A. Charry, H. Nakai, and A. Reyes, Chem. Phys. Lett., 591, 82 (2014).
  4. "Theoretical study on the selective fluorescence of PicoGreen: Binding models and photophysical properties"
    M. Okoshi, P. Saparpakorn, Y. Takada, S. Hannongbua, and H. Nakai, Bull. Chem. Soc. Jpn., 87, 267 (2014).
  5. "Theoretical Analysis on De-Solvation of Lithium, Sodium, and Magnesium Cations to Organic Electrolyte Solvents"
    M. Okoshi, Y. Yamada, A. Yamada, and H. Nakai, J. Electrochem. Soc., 160, A2160 (2013).
  6. "Kinetic energy decomposition scheme based on information theory"
    Y. Imamura, J. Suzuki, and H. Nakai, J. Comput. Chem., 34, 2787 (2013).
  7. "Superphenalenyl: Theoretical design of a π-conjugated planar hydrocarbon radical"
    Y. Ikabata, K.-y. Akiba, and H. Nakai, Chem. Lett., 42, 1386 (2013).
  8. "Theoretical analysis of the influence of surface defects on the reactivity of hypophosphite ions"
    M. Kunimoto, A. Otomo, N. Takahashi, H. Nakai, and T. Homma, Electrochim. Acta., 113, 785 (2013).
  9. "Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules"
    J. Seino and H. Nakai, J. Chem. Phys., 139, 034109 (2013).
  10. "Theoretical study on stability of lithium ion battery in charging process: Analysis based on partial charge and partial energy"
    Y. Yamauchi and H. Nakai, J. Electrochem. Soc., 160, A1364 (2013).
  11. "Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: Application to photoactive yellow protein"
    T. Yoshikawa, M. Kobayashi, A. Fujii, and H. Nakai, J. Phys. Chem. B, 117, 5565 (2013).
  12. "Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies"
    Y. Imamura, R. Kobayashi, and H. Nakai, J. Comput. Chem., 34, 1218 (2013).
  13. "An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory"
    M. Kobayashi and H. Nakai, J. Chem. Phys., 138, 044102 (2013).
  14. "Assessment of local response dispersion method for open-shell systems"
    Y. Ikabata and H. Nakai, Chem. Phys. Lett., 556, 386 (2013).
  15. "Acceleration effect of thiourea on the oxidation reaction of hypophosphite ion on Ni surface"
    M. Kunimoto, K. Endo, H. Nakai, and T. Homma, Electrochim. Acta, 100, 311 (2013).
  16. "Divide-and-conquer electronic-structure study on the mechanism of the West Nile Virus NS3 protease inhibitor"
    P. Saparpakorn, M. Kobayashi, and H. Nakai, Bull. Chem. Soc. Jpn., 86, 67 (2013).
  17. "Divide-and-conquer based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor"
    P. Saparpakorn, M. Kobayashi, S. Hannongbua, and H. Nakai, Int. J. Quant. Chem., 113, 510 (2013).
  18. "Self-consistent field treatment and analytical energy gradient of local response dispersion method"
    Y. Ikabata, T. Sato, and H. Nakai, Int. J. Quant. Chem., 113, 257 (2013).
  19. "Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection"
    T. Yoshikawa, M. Kobayashi, and H. Nakai, Int. J. Quant. Chem., 113, 218 (2013).
  20. "Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter"
    Y. Imamura, R. Kobayashi, and H. Nakai, Int. J. Quant. Chem., 113, 245 (2013).
  21. "Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method"
    M. Tarumi, M. Kobayashi, and H. Nakai, Int. J. Quant. Chem., 113, 239 (2013).
2012年
  1. "Cristaxenicin A, an Antiprotozoal Xenicane Diterpenoid from the Deep Sea Gorgonian Acanthoprimnoa cristata"
    S. Ishigami, Y. Goto, N. Inoue, S. Kawazu, Y. Matsumoto, Y. Imahara, M. Tarumi, H. Nakai, N. Fusetani, and Y. Nakao, J. Org. Chem., 77, 10962 (2012).
  2. "Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wavefunction"
    M. Tarumi, M. Kobayashi, and H. Nakai, J. Chem. Theory Comput., 8, 4330 (2012).
  3. "Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb Interaction"
    J. Seino and H. Nakai, J. Chem. Phys., 137, 144101 (2012).
  4. "Extension of local response dispersion method to excited state calculation based on time-dependent density functional theory"
    Y. Ikabata and H. Nakai, J. Chem. Phys., 137, 124106 (2012).
  5. "Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian"
    J. Seino and H. Nakai, J. Chem. Phys., 136, 244102 (2012).
  6. "Direct alkoxysilylation of alkoxysilanes for the synthesis of explicit alkoxysiloxane oligomers"
    R. Wakabayashi, M. Tamai, K. Kawahara, H. Tachibana, Y. Imamura, H. Nakai, and K. Kuroda, J. Organomet. Chem., 716, 26 (2012).
  7. "Development of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory: Incorporation of electron-electron correlation"
    H. Nishizawa, Y. Imamura, Y. Ikabata, and H. Nakai, Chem. Phys. Lett., 533, 100 (2012).
  8. "Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach"
    M. Kobayashi, T. Touma, and H. Nakai, J. Chem. Phys., 136, 084108 (2012).
  9. "Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field"
    Y. Yamagata, Y. Imamura, and H. Nakai, Chem. Phys. Lett., 530, 132 (2012).
  10. "Theoretical analysis of adsorption structure of hydrated hypophosphite ion on Pd (111) surface"
    M. Kunimoto, K. Seki, H. Nakai, and T. Homma, Electrochemistry, 80, 222 (2012).
  11. "Evaluation of electron-repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory"
    H. Nishizawa, M. Hoshino, Y. Imamura, and H. Nakai, Chem. Phys. Lett., 521, 142 (2012).
2011年
  1. "Theoretical analysis on catalytic activity of metal surfaces on reaction of hypophosphite ion"
    M. Kunimoto, H. Nakai, and T. Homma, Electrochemistry, 80, 1 (2011).
  2. "Bond energy analysis revisited and designed toward a rigorous methodology"
    H. Nakai, H. Ohashi, Y. Imamura, and Y. Kikuchi, J. Chem. Phys., 135, 124113 (2011).
  3. "Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functional"
    Y. Imamura, R. Kobayashi, and H. Nakai, Chem. Phys. Lett., 513, 130 (2011).
  4. "Density Functional Theory Analysis for Orbital Interaction between Hypophosphite Ions and Metal Surfaces"
    M. Kunimoto, H. Nakai, and T. Homma, J. Electrochem. Soc., 158, D626 (2011).
  5. "Linear-scaling divide-and-conquer second-order Moller-Plesset perturbation calculation for open-shell systems: Implementation and application"
    T. Yoshikawa, M. Kobayashi, and H. Nakai, Theor. Chem. Acc., 130, 411 (2011).
  6. "Rigorous non-Born-Oppenheimer theory: Combination of explicitly correlated Gaussian method and nuclear orbital plus molecular orbital theory"
    M. Hoshino, H. Nishizawa, and H. Nakai, J. Chem. Phys., 135, 024111 (2011).
  7. "Density Functional Theory Analysis of Reaction Mechanism of Hypophosphite Ions on Metal Surfaces"
    M. Kunimoto, T. Shimada, S. Odagiri, H. Nakai, and T. Homma, J. Electrochem. Soc., 158, D585 (2011).
  8. "Finite Field Evaluation of Static (Hyper)polarizabilities based on the Linear-Scaling Divide-and-Conquer Method"
    T. Touma, M. Kobayashi, and H. Nakai, Theor. Chem. Acc., 130, 701 (2011).
  9. "Two-Level Hierarchical Parallelization of Second-Order Moller-Plesset Perturbation Calculations in Divide-and-Conquer Method"
    M. Katouda, M. Kobayashi, H. Nakai, and S. Nagase, J. Comput. Chem., 32, 2756 (2011).
  10. "Energy expression of the chemical bond between atoms in metal oxides"
    Y. Shinzato, Y. Saito, M. Yoshino, H. Yukawa, M. Morinaga, T. Baba, and H. Nakai, J. Phys. Chem. Solids, 72, 853 (2011).
  11. "Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional"
    Y. Imamura, R. Kobayashi, and H. Nakai, J. Chem. Phys., 134, 124113 (2011).
  12. "Theoretical Design of Hexacoordinate Hypervalent Carbon Compounds by Analyzing Substituent Effect"
    H. Nakai, M. Okoshi, T. Atsumi, Y. Kikuchi, and K.-y. Akiba, Bull. Chem. Soc. Jpn., 84, 505 (2011).
  13. "Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study"
    Y. Ikabata, Y. Imamura, and H. Nakai, J. Phys. Chem. A, 115, 1433 (2011).
  14. "Reconsidering an Analytical Gradient Expression within a Divide-and-Conquer Self-Consistent Field Approach: Exact Formula and Its Approximate Treatment"
    M. Kobayashi, T. Kunisada, T. Akama, D. Sakura, and H. Nakai, J. Chem. Phys., 134, 034105 (2011).
  15. "Quantitative Evaluation of Catalytic Effect of Metal Chlorides on the Decomposition Reaction of NaAlH4"
    H. Hirate, Y. Saito, I. Nakaya, H. Sawai, H. Yukawa, M. Morinaga, and H. Nakai, Int. J. Quant. Chem., 111, 950 (2011).
2010年
  1. "Divide-and-Conquer Self-Consistent Field Calculation for Open-Shell Systems: Implementation and Application"
    M. Kobayashi, T. Yoshikawa, and H. Nakai, Chem. Phys. Lett., 500, 172 (2010).
  2. "Local Response Dispersion Method II. Generalized Multicenter Interactions"
    T. Sato, and H. Nakai, J. Chem. Phys., 133, 194101 (2010).
  3. "Generalized Møller-Plesset Partitioning in Multiconfiguration Perturbation Theory"
    M. Kobayashi, Á. Szabados, H. Nakai, and P. R. Surján, J. Chem. Theory Comput., 6, 2024 (2010).
  4. "Unusual Energy Balance between Atoms in Post-Perovskite MgSiO3"
    H. Hirate, H. Sawai, Y. Saito, H. Yukawa, M. Morinaga, and H. Nakai, J. Am. Ceram. Soc., 93, 3449 (2010).
  5. "Theoretical Study of Hypervalent Bonds in 1,6-Diaza-1,6-dihydro- and 1,6-Dihydro-1,6-dioxapentalene Systems with a Heteroatom X at 6a Position (X = 14-16 Group Atoms)"
    T. Atsumi, T. Abe, K.-y. Akiba, and H. Nakai, Bull. Chem. Soc. Jpn., 83, 892 (2010).
  6. "Acceleration of Self-Consistent-Field Convergence in Ab Initio Molecular Dynamics and Monte Carlo Simulations and Geometry Optimization"
    T. Atsumi and H. Nakai, Chem. Phys. Lett., 490 (1-3), 102 (2010).
  7. "Application of Real-Time Time-Dependent Density Functional Theory with the CV-B3LYP Functional to Core Excitations"
    T. Akama, Y. Imamura, and H. Nakai, Chem. Lett., 39, 407 (2010).
  8. "Theoretical Study on Bond-Switching in 1,6-Dihydro-6a-thia-1,6-diazapentalene (10-S-3) Systems Compared with Corresponding Oxygen Analogues"
    T. Atsumi, T. Abe, K.-y. Akiba, and H. Nakai, Bull. Chem. Soc. Jpn., 83, 520 (2010).
  9. "Extension of Energy Density Analysis to Periodic-Boundary-Condition Calculations with Plane-Wave Basis Functions"
    Y. Imamura, A. Takahashi, T. Okada, T. Ohno, and H. Nakai, Phys. Rev. B, 81, 115136 (2010).
  10. "Short-Time Fourier Transform Analysis of Real-Time Time-Dependent Hartree-Fock and Time-Dependent Density Functional Theory Calculations with Gaussian Basis Functions"
    T. Akama and H. Nakai, J. Chem. Phys., 132, 054104 (2010).
  11. "Time-Dependent Hartree-Fock Frequency-Dependent Polarizability Calculation Applied to Divide-and-Conquer Electronic Structure Method"
    T. Touma, M. Kobayashi, and H. Nakai, Chem. Phys. Lett., 485, 247 (2010).
  12. "Observation by UV-Visible and NMR Spectroscopy and Theoretical Confirmation of 4-Isopropyltropolonate Ion, 4-Isopropyltropolone (Hinokitiol), and Protonated 4-Isopropyltropolone in Acetonitrile"
    M.Hojo, T. Ueda, M. Ike, K. Okamura, T. Sugiyama, M. Kobayashi, and H. Nakai, J. Chem. Eng. Data, 55, 1986 (2010).
2009年
  1. "Density Functional Method Including Weak Interactions: Dispersion Coefficients Based on the Local Response Approximation"
    T. Sato and H. Nakai, J. Chem. Phys., 131, 224104 (2009).
  2. "Divide-and-Conquer-Based Linear-Scaling Approach for Traditional and Renormalized Coupled Cluster Methods with Single, Double, and Noniterative Triple Excitations"
    M. Kobayashi and H. Nakai, J. Chem. Phys., 131, 114108 (2009).
  3. "Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle-Salvetti Electron-Nucleus Correlation Functional"
    Y. Imamura, Y. Tsukamoto, H. Kiryu, and H. Nakai, Bull. Chem. Soc. Jpn., 82, 1133 (2009). (BCSJ selected paper)
  4. "Extension of Frozen Orbital Analysis to the Tamm-Dancoff Approximation to Time-Dependent Density Functional Theory"
    Y. Imamura, T. Baba, and H. Nakai, Chem. Lett., 38, 528 (2009).
  5. "Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited: Assessment and Improvement of Self-Consistent Field Convergence"
    T. Akama, M. Kobayashi, and H. Nakai, Int. J. Quant. Chem., 109, 2706 (2009).
  6. "Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory"
    M. Kobayashi and H. Nakai, Int. J. Quant. Chem., 109, 2227 (2009).
  7. "Quantitative Approach to the Understanding of Catalytic Effect of Metal Oxides on the Desorption Reaction of MgH2"
    H. Hirate, Y. Saito, I. Nakaya, H. Sawai, H. Yukawa, M. Morinaga, T. Baba, and H. Nakai, Int. J. Quant. Chem., 109, 2793 (2009).
  8. "One-body Energy Decomposition Schemes Revisited: Assessment of Mulliken-, Grid-, and Conventional Energy Density Analyses"
    Y. Kikuchi, Y. Imamura, and H. Nakai, Int. J. Quant. Chem., 109, 2464 (2009).
  9. "Density Functional Study on Core Ionization Spectra of Cytidine and Its Fragments"
    A. Thompson, S. Saha, F. Wang, T. Tsuchimochi, A. Nakata, Y. Imamura, and H. Nakai, Bull. Chem. Soc. Jpn., 82, 187 (2009).
  10. "Implementation of Divide-and-Conquer (DC) Electronic Structure Code to GAMESS Program Package"
    M. Kobayashi, T. Akama, and H. Nakai, J. Comput. Chem. Jpn., 8 (1), 1 (2009). (in Japanese)
  11. "UV-Visble, 1H and 13C NMR Spectroscopic Studies on the Interaction between Protons or Alkaline Earth Metal Ions and the Benzoate Ion in Acetonitrile"
    M. Hojo, T. Ueda, M. Ike, M. Kobayashi, and H. Nakai, J. Mol. Liq., 145, 152 (2009).
2008年
  1. "Extension of Linear-Scaling Divide-and-Conquer-Based Correlation Method to Coupled Cluster Theory with Singles and Doubles Exciations"
    M. Kobayashi and H. Nakai, J. Chem. Phys., 129 (4), 044103 (2008).
  2. "Determination of Active Sites Based on Unified Analysis of Potential Energy Profile in Chemical Reaction: Application to C-H Activation of Methane by Ti(IV)-Imido Complex"
    H. Nakai, J. Suzuki, and Y. Kikuchi, Chem. Phys. Lett., 460, 347 (2008).
  3. "Discovery of Hexacoordinate Hypervalent Carbon Compounds: Density Functional Study"
    Y. Kikuchi, M. Ishii, K.-y. Akiba, and H. Nakai, Chem. Phys. Lett., 460, 37 (2008).
  4. "Application of the Sakurai-Sugiura Projection Method to Core-Excited-State Calculation by Time-Dependent Density Functional Theory"
    T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, and H. Nakai, J. Comput. Chem., 29, 2311 (2008).
  5. "Natural Bond Orbital-Based Energy Density Analysis for Correlated Methods: Second-Order Møller-Plesset perturbation and Coupled-Cluster Singles and Doubles"
    Y. Imamura, T. Baba, and H. Nakai, Int. J. Quant. Chem., 108, 1316 (2008).
  6. "Analysis on Excitations of Molecules with Ih Symmetry: Frozen Orbital Analysis and General Rules"
    T. Baba, Y. Imamura, M. Okamoto, and H. Nakai, Chem. Lett., 37, 322 (2008).
  7. "Molecular Orbital Propagation to Accelerate Self-Consistent-Field Convergence in an Ab Initio Molecular Dynamics Simulation"
    T. Atsumi and H. Nakai, J. Chem. Phys., 128, 094101 (2008).
  8. "Estimation of Redox Potential of Strained Si by Density Functional Theory Calculation"
    K. Sakata, S. Ishizaki, H. Nakai, and T. Homma, J. Phys. Chem. C, 112, 3538 (2008).
  9. "Energy Density Analysis for Second-Order Møller-Plesset Perturbation Theory and Coupled-Cluster Theory with Singles and Doubles: Application to C2H4-CH4 Complexes"
    Y. Imamura and H. Nakai, J. Comput. Chem., 29, 1555 (2008).
  10. "Colle-Salvetti-Type Correction for Electron-Nucleus Correlation in the Nuclear Orbital Plus Molecular Orbital Theory"
    Y. Imamura, H. Kiryu, and H. Nakai, J. Comput. Chem., 29, 735 (2008).
2007年
  1. "New Expression of the Chemical Bond in Perovskite-Type Oxides"
    Y. Shinzato, Y. Saito, H. Yukawa, M. Morinaga, T. Baba, and H. Nakai, Mater. Sci. Forum, 561-565, 1823 (2007).
  2. "Is the Divide-and-Conquer Hartree-Fock Method Valid for Calculations of Delocalized Systems?"
    T. Akama, A. Fujii, M. Kobayashi, and H. Nakai, Mol. Phys., 105, 2799 (2007).
  3. "Isotope Effect in Dihydrogen-Bonded Systems: Application of Analytical Energy Gradient Method in the Nuclear Orbital Plus Molecular Orbital Theory"
    H. Nakai, Y. Ikabata, Y. Tsukamoto, Y. Imamura, K. Miyamoto, and M. Hoshino, Mol. Phys., 105, 2649 (2007).
  4. "A Unified Approach to the Analysis of the Chemical Bond in Hydrides and Hydrocarbons"
    Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, and H. Nakai, Acta Mater., 55, 6673 (2007).
  5. "Theoretical Determination of Hypervalent Bond Energy of 10-S-3 Sulfurane Derivatives"
    Y. Yamauchi, K.-y. Akiba, and H. Nakai, Chem. Lett., 36, 1120 (2007).
  6. "Alternative Linear-Scaling Methodology for the Second-Order Møller-Plesset Perturbation Calculation Based on the Divide-and-Conquer Method"
    M. Kobayashi, Y. Imamura, and H. Nakai, J. Chem. Phys., 127, 074103 (2007).
  7. "Development of Analytic Energy Gradient Method in Nuclear Orbital Plus Molecular Orbital Theory"
    M. Hoshino, Y. Tsukamoto, and H. Nakai, Int. J. Quant. Chem., 107, 2575 (2007).
  8. "Application of Bond Energy Density Analysis (Bond-EDA) to Diels-Alder Reaction"
    T. Baba, M. Ishii, Y. Kikuchi, and H. Nakai, Chem. Lett., 36, 616 (2007).
  9. "Energy Density Analysis of the Chemical Bond between Atoms in Perovskite-Type Hydrides"
    Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, and H. Nakai, J. Alloys Compd., 446-447, 96 (2007).
  10. "Theoretical Design of Monofunctional Psoralen Compounds in Photochemotherapy"
    A. Nakata, T. Baba, and H. Nakai, Bull. Chem. Soc. Jpn., 80 (7), 1341 (2007). (BCSJ selected paper)
  11. "Extension of the Core-Valence-Rydberg B3LYP Functional to Core-Excited-State Calculations of Third-Row Atoms"
    A. Nakata, Y. Imamura, and H. Nakai, J. Chem. Theory Comput., 3, 1295 (2007).
  12. "Extension of Energy Density Analysis to Periodic-Boundary-Condition Calculation: Evaluation of Locality in Extended Systems"
    H. Nakai, Y. Kurabayashi, M. Katouda, and T. Atsumi, Chem. Phys. Lett., 438, 132 (2007).
  13. "Implementation of Divide-and-Conquer Method Including Hartree-Fock Exchange Interaction"
    T. Akama, M. Kobayashi, and H. Nakai, J. Comput. Chem., 28, 2003 (2007).
  14. "Ab Initio Molecular Dynamics Simulation of Energy Relaxation Process of Protonated Water Dimer"
    Y. Yamauchi, S. Ozawa, and H. Nakai, J. Phys. Chem. A, 111, 2062 (2007).
  15. "UV-Visible and 1H or 13C NMR Spectroscopic Studies on the Specific Interaction between Lithium Ions and the Anion from Tropolone or 4-Isopropyltropolone (Hinokitiol) and on the Formation of Protonated Tropolones in Acetonitrile or Other Solvents"
    M. Hojo, T. Ueda, T. Inoue, M. Ike, M. Kobayashi, and H. Nakai, J. Phys. Chem. B, 111, 1759 (2007).
  16. "Density Functional Theory Study on the Reaction Mechanism of Reductants for Electroless Ag Deposition Process"
    T. Shimada, H. Nakai, and T. Homma, J. Electrochem. Soc., 154, D273 (2007).
  17. "Grid-Based Energy Density Analysis: Implementation and Assessment"
    Y. Imamura, A. Takahashi, and H. Nakai, J. Chem. Phys., 126, 034103 (2007).
  18. "Hybrid Treatment Combining the Translation- and Rotation-Free Nuclear Orbital Plus Molecular Orbital Theory with Generator Coordinate Method: TRF-NOMO/GCM"
    K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, and H. Nakai, Chem.
    Phys. Lett., 433, 409 (2007).
  19. "Molecular Orbital Study on the Oxidation Mechanism of Hydrazine and Hydroxylamine as Reducing Agents for Electroless Deposition Process"
    T. Shimada, A. Tamaki, H. Nakai, and T. Homma, Electrochemistry, 75, 45 (2007).
  20. "Wavelet Transform Analysis of Ab Initio Molecular Dynamics Simulation: Application to Core-Excitation Dynamics of BF3"
    T. Otsuka and H. Nakai, J. Comput. Chem., 28, 1137 (2007).
  21. "Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals"
    Y. Imamura, T. Otsuka, and H. Nakai, J. Comput. Chem., 28, 2067 (2007).
  22. "Analysis of Self-Interaction Correction for Describing Core Excited States"
    Y. Imamura and H. Nakai, Int. J. Quant. Chem., 107, 23 (2007).
2006年
  1. "Second-Order Møller-Plesset Perturbation Energy Obtained from Divide-and-Conquer Hartree-Fock Density Matrix"
    M. Kobayashi, T. Akama, and H. Nakai, J. Chem. Phys., 125, 204106 (2006).
  2. "Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory: Contribution of the First-Order Rovibration Coupling"
    K. Miyamoto, M. Hoshino, and H. Nakai, J. Chem. Theory Comput., 2, 1544 (2006).
  3. "Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP"
    A. Nakata, Y. Imamura, and H. Nakai, J. Chem. Phys., 125, 064109 (2006).
  4. "Natural Atomic Orbital Based Energy Density Analysis: Implementation and Applications"
    T. Baba, M. Takeuchi, and H. Nakai, Chem. Phys. Lett., 424, 193 (2006).
  5. "Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory: Application of Møller-Plesset Perturbation Theory"
    M. Hoshino and H. Nakai, J. Chem. Phys., 124, 194110 (2006).
  6. "Non-Born-Oppenheimer Effects Predicted by Translation-Free Nuclear Orbital Plus Molecular Orbital Method"
    K. Sodeyama, K. Miyamoto, and H. Nakai, Chem. Phys. Lett., 421, 72 (2006).
  7. "Time-Dependent Density Functional Theory Calculations for Core-Excited States: Assessment of Standard Exchange-Correlation Functionals and Development of a Novel Hybrid Functional"
    A. Nakata, Y. Imamura, T. Otsuka, and H. Nakai, J. Chem. Phys., 124, 094105 (2006).
  8. "Implementation of Surján's Density Matrix Formulae for Calculating Second-Order Møller-Plesset Energy"
    M. Kobayashi and H. Nakai, Chem. Phys. Lett., 420, 250 (2006).
  9. "Energy Density Analysis of Cluster Size Dependence of Surface-Molecule Interactions (II): Formate Adsorption onto a Cu(111) Surface"
    H. Nakai and Y. Kikuchi, J. Comput. Chem., 27, 917 (2006).
  10. "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"
    Y. Imamura and H. Nakai, Chem. Phys. Lett., 419, 297 (2006).
  11. "Periodic-Boundary-Condition Calculation Using Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional: Electronic Structure of Anatase and Rutile TiO2"
    H. Nakai, J. Heyd, and G.E. Scuseria, J. Comput. Chem. Jpn., 5, 7 (2006). (in Japanese)
2005年
  1. "Reply to "Comment on 'Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory' " "
    H. Nakai, M. Hoshino, K. Miyamoto, and S. Hyodo, J. Chem. Phys., 123, 237102 (2005).
  2. "Isotope Effects in the Reaction of H+(H2O)2/D+(D2O)2 with Acetone/Dimethylsulfoxide"
    Y. Kawai, Y. Okada, S. Yamaguchi, K. Takeuchi, Y. Yamauchi, and H. Nakai, J. Mass Spectrom. Soc. Jpn., 53, 305 (2005).
  3. "Synthesis of the Pivalamidate-Bridged Pentanuclear Platinum(II, III) Linear Complexes with Pt…Pt Interactions"
    K. Matsumoto, S. Arai, M. Ochiai, W. Chen, A. Nakata, H. Nakai, and S. Kinoshita, Inorg. Chem., 44, 8552 (2005).
  4. "Characterization of Strained Si Wafer Surface by Density Functional Theory Analysis"
    K. Sakata, T. Homma, H. Nakai, and T. Osaka, Electrochim. Acta, 51, 1000 (2005).
  5. "Density Functional Theory Study on the Oxidation Mechanisms of Aldehydes as Reductants for Electroless Cu Deposition Process"
    T. Shimada, K. Sakata, T. Homma, H. Nakai, and T. Osaka, Electrochim. Acta, 51, 906 (2005).
  6. "Hybrid Approach for Ab Initio Molecular Dynamics Simulation Combining Energy Density Analysis and Short-Time Fourier Transform: Energy Transfer Spectrogram"
    Y. Yamauchi and H. Nakai, J. Chem. Phys., 123, 034101 (2005).
  7. "Energy Density Analysis of Embedded Cluster Models for an MgO Crystal"
    Y. Kawamura and H. Nakai, Chem. Phys. Lett., 410, 64 (2005).
  8. "Principal Component Analysis with Energy Density of Calophyllum Coumarins"
    M. Takeuchi, A. Nakata, and H. Nakai, Chem. Lett., 34, 844 (2005).
  9. "Elimination of Translational and Rotational Motions in Nuclear Orbital Plus Molecular Orbital Theory"
    H. Nakai, M. Hoshino, K. Miyamoto, and S. Hyodo, J. Chem. Phys., 122, 164101 (2005).
  10. "Short-Time Fourier Transform Analysis of Ab Initio Molecular Dynamics Simulation: Collision Reaction between CN and C4H6"
    M. Tamaoki, Y. Yamauchi, and H. Nakai, J. Comput. Chem., 26, 436 (2005).
  11. "Extension of Energy Density Analysis to Treating Chemical Bonds in Molecules"
    H. Nakai and Y. Kikuchi, J. Theor. Comput. Chem., 4, 317 (2005).
  12. "Theoretical Study on Excitation Dynamics of 5-Dibenzosuberene and Its Derivatives"
    H. Nakai , T. Baba, and J. Mol. Struct., 735-736, 211 (2005).
  13. "Practical Performance Assessment of Accompanying Coordinate Expansion Recurrence Relation Algorithm for Computation of Electron Repulsion Integrals"
    M. Katouda, M. Kobayashi, H. Nakai, and S. Nagase, J. Theor. Comput. Chem., 4, 139 (2005).
2004年
  1. "Short-Time Fourier Transform Analysis of Ab Initio Molecular Dynamics Simulation: Collision Reaction between NH4+(NH3)2 and NH3"
    Y. Yamauchi, H. Nakai, and Y. Okada, J. Chem. Phys., 121, 11098 (2004).
  2. "A Hybrid Approach Combining Energy Density Analysis with the Interaction Energy Decomposition Method"
    Y. Kawamura and H. Nakai, J. Comput. Chem., 25, 1882 (2004).
  3. "Energy Density Analysis of Cluster Size Dependence of Surface-Molecule Interactions: H2, C2H2, C2H4, and CO Adsorption onto Si(100)-(2×1) Surface"
    H. Nakai, M. Katouda, and Y. Kawamura, J. Chem. Phys., 121, 4893 (2004).
  4. "New Recurrence Relations for the Rapid Evaluation of Electron Repulsion Integrals Based on the Accompanying Coordinate Expansion Formula"
    M. Kobayashi and H. Nakai, J. Chem. Phys., 121, 4050 (2004).
  5. "Ab Initio Molecular Orbital Study of the Electron Emission Mechanism of TiCl3 as a Reductant for an Electroless Deposition Process"
    T. Shimada, I. Komatsu, T. Homma, H. Nakai, and T. Osaka, Electrochemistry, 72, 462 (2004).
  6. "New Algorithm for the Rapid Evaluation of Electron Repulsion Integrals: Elementary Basis Algorithm"
    H. Nakai and M. Kobayashi, Chem. Phys. Lett., 388, 50 (2004).
  7. "Theoretical Study on the Excited States of Psoralen Compounds Bonded to a Thymine Residue"
    A. Nakata, T. Baba, H. Takahashi, and H. Nakai, J. Comput. Chem., 25, 179 (2004).
2003年
  1. "Size-Dependent Reaction Cross Section of Protonated Water Clusters H+(H2O)n (n = 2-11) with D2O"
    S. Yamaguchi, S. Kudoh, Y. Okada, T. Orii, K. Takeuchi, T. Ichikawa, and H. Nakai, J. Phys. Chem. A, 107, 10904 (2003).
  2. "Ab Initio Molecular Dynamics Study on the Excitation Dynamics of Psoralen Compounds"
    H. Nakai, Y. Yamauchi, A. Nakata, T. Baba, and H. Takahashi, J. Chem. Phys., 119, 4223 (2003).
  3. "Reactions of Protonated Water Clusters H+(H2O)n (n=1-6) with Dimethylsulfoxide in a Guided Ion Beam Apparatus"
    Y. Kawai, S. Yamaguchi, Y. Okada, K. Takeuchi, Y. Yamauchi, S. Ozawa, and H. Nakai, Chem. Phys. Lett., 377, 69 (2003).
  4. "Molecular Orbital Study on the Reaction Process of Dimethylamine Borane as a Reductant for Electroless Deposition"
    T. Homma, A. Tamaki, H. Nakai, and T. Osaka, J. Electroanal. Chem., 559, 131 (2003).
  5. "Energy Density Analysis of Internal Methyl Rotations in Halogenated Toluenes"
    Y. Kawamura and H. Nakai, Chem. Phys. Lett., 368, 673 (2003).
  6. "Many-Body Effects in Nonadiabatic Molecular Theory for Simultaneous Determination of Nuclear and Electronic Wave Functions: Ab Initio NOMO/MBPT and CC Methods"
    H. Nakai and K. Sodeyama, J. Chem. Phys., 118, 1119 (2003).
  7. "Energy Density Analysis (EDA) of Proton Transfer Reactions in Malonaldehyde, Tropolone, and 9-Hydroxyphenalenone"
    H. Nakai and K. Sodeyama, J. Mol. Struct. (THEOCHEM), 637, 27 (2003).
2002年
  1. "Energy Density Analysis (EDA) of Cis, Trans-Enol Isomerization in Malonaldehyde, Tropolone and 9-Hydroxyphenalenone"
    H. Nakai and K. Sodeyama, Chem. Phys. Lett., 365, 203 (2002).
  2. "DFT Calculation Analysis of the Infrared Spectra of Ethylene Adsorbed on Cu(110), Pd(110), and Ag(110)"
    K. Itoh, T. Kiyohara, H. Shinohara, C. Ohe, Y. Kawamura, and H. Nakai, J. Phys. Chem. B, 106, 10714 (2002).
  3. "Ab Initio MD Simulation of Collision Reaction between Ammonia Cluster Ion and Ammonia Monomer"
    H. Nakai, Y. Yamauchi, A. Matsuda, Y. Okada, and K. Takeuchi, J. Mol. Struct. (THEOCHEM), 592, 61 (2002).
  4. "Energy Density Analysis with Kohn-Sham Orbitals"
    H. Nakai, Chem. Phys. Lett., 363, 73 (2002).
  5. "The Stability of Ammonia Cluster Ions and Its Relation to Nucleation Rate"
    Y. Okada, T. Orii, K. Takeuchi, H. Nakai, and T. Ichikawa, J. Aerosol Res., Jpn., 17, 30 (2002).
  6. "Simultaneous Determination of Nuclear and Electronic Wave Functions without Born-Oppenheimer Approximation: Ab Initio NO+MO/HF Theory"
    H. Nakai, Int. J. Quant. Chem., 86, 511 (2002).
2001年
  1. "π–σ* Hyperconjugation Mechanism on Methyl Rotation in Cationic State of Substituted Toluenes"
    M. Kawai and H. Nakai, Chem. Phys., 273, 191 (2001).
  2. "Non-Born-Oppenheimer Theory for Simultaneous Determination of Vibrational and Electronic Excited States: Ab Initio NO+MO/CIS Theory"
    H. Nakai, K. Sodeyama, and M. Hoshino, Chem. Phys. Lett., 345, 118 (2001).
  3. "Molecular Orbital Study on the Reaction Mechanisms of Electroless Deposition Processes"
    T. Homma, I. Komatsu, A. Tamaki, H. Nakai, and T. Osaka, Electrochim. Acta, 47, 47 (2001).
  4. "π*–σ* Hyperconjugation Mechanism on the Rotational Barrier of the Methyl Group (III): Methyl-Azabenzenes in the Ground, Excited, and Anionic States"
    Y. Kawamura, T. Nagasawa, and H. Nakai, J. Chem. Phys., 114, 8357 (2001).
  5. "Ab Initio Molecular Orbital Study of the Oxidation Mechanism of Hypophosphite Ion as a Reductant for an Electroless Deposition Process"
    H. Nakai, T. Homma, I. Komatsu, and T. Osaka, J. Phys. Chem. B, 105, 1701 (2001).
2000年
  1. "Theoretical Study on Ammonia Cluster Ions: Nature of Thermodynamic Magic Number"
    H. Nakai, T. Goto, T. Ichikawa, Y. Okada, T. Orii, and K. Takeuchi, Chem. Phys., 262, 201 (2000).
  2. "π*–σ* Hyperconjugation Mechanism on the Rotational Barrier of the Methyl Group (I): Substituted Toluenes in the Ground, Excited, and Anionic States"
    H. Nakai and M. Kawai, J. Chem. Phys., 113, 2168 (2000).
  3. "Theoretical Study on Ammonia Cluster Ions: Nature of Kinetic Magic Number"
    H. Nakai, T. Goto, Y. Okada, T. Orii, K. Takeuchi, M. Ichihashi, and T. Kondow, J. Chem. Phys., 112, 7409 (2000).
  4. "π*–σ* Hyperconjugation Mechanism on the Rotational Barrier of the Methyl Group (II): 1- and 2-Methylnaphthalenes in the S0, S1, C0, and A1 States"
    H. Nakai and Y. Kawamura, Chem. Phys. Lett., 318, 298 (2000).
1999年
  1. "Nature of the Change in the Rotational Barrier of the Methyl Group due to S0→S1 Excitation"
    H. Nakai and M. Kawai, Chem. Phys. Lett., 307, 272 (1999).
  2. "Ab Initio Molecular Orbital Study on the Oxidation Mechanism for Dimethylamine Borane as a Reductant for an Electroless Deposition Process"
    T. Homma, H. Nakai, M. Onishi, and T. Osaka, J. Phys. Chem. B, 103, 1774 (1999).
1998年
  1. "An Extension of Ab Initio Molecular Orbital Theory to Nuclear Motion"
    M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, Chem. Phys. Lett., 290, 437 (1998).
  2. "A Theoretical Study of the Photochemical Reductive Elimination and Thermal Oxidative Addition of Molecular Hydrogen from and to the Ir-Complex"
    Y. Hayashi, H. Nakai, Y. Tokita, and H. Nakatsuji, Theor. Chem. Acc., 99, 210 (1998).
  3. "Oxidation Mechanism of Propylene on an Ag Surface: Dipped Adcluster Model Study"
    Z. Hu, H. Nakai, and H. Nakatsuji, Surf. Sci., 401, 371 (1998).
  4. "Electronic Structures of MoF6 and MoOF4 in the Ground and Excited States: A SAC-CI and Frozen-Orbital-Analysis Study"
    H. Nakai, H. Morita, P. Tomasello, and H. Nakatsuji, J. Phys. Chem. A, 102, 2033 (1998).
1997年
  1. "Activation of O2 on Cu, Ag, and Au Surfaces for the Epoxidation of Ethylene: Dipped Adcluster Model Study"
    H. Nakatsuji, Z. Hu, H. Nakai, and K. Ikeda, Surf. Sci., 387, 328 (1997).
  2. "Electronic Structures of the Ground and Excited States of Mo(CO)6: SAC-CI Calculation and Frozen Orbital Analysis"
    H. Morita, H. Nakai, H. Hanada, and H. Nakatsuji, Mol. Phys., 92, 523 (1997).
  3. "Mechanism of the Partial Oxidation of Ethylene on an Ag Surface: Dipped Adcluster Model Study"
    H. Nakatsuji, H. Nakai, K. Ikeda, and Y. Yamamoto, Surf. Sci., 384, 315 (1997).
  4. "Theoretical Studies on the Catalytic Activity of Ag Surface for the Oxidation of Olefins"
    H. Nakatsuji, Z. M. Hu, and H. Nakai, Int. J. Quant. Chem., 65, 839 (1997).
  5. "Ab Initio Molecular Orbital Model of Scanning Tunneling Microscopy. Benzene and Benzene Adsorbed on a Ag Surface"
    M. Hidaka, T. Fujita, H. Nakai, and H. Nakatsuji, Chem. Phys. Lett., 264, 371 (1997).
  6. "Theoretical Study on the Thermal and Photochemical Isomerization Reactions of Dicyanoacetylene Complex of Platinum Pt(PH3)2(C4N2)"
    H. Nakai, S. Fukada, and H. Nakatsuji, J. Phys. Chem. A, 101, 973 (1997).
1996年
  1. "CO and NO Adsorption on Copper-Containing Zeolite. A Theoretical Ab Initio Study"
    N. U. Zhanpeisov, H. Nakatsuji, M. Hada, H. Nakai, and M. Anpo, Catal. Lett., 42, 173 (1996).
  2. "Frozen-Orbital Analysis of the Excited States of Metal Complexes in High Symmetry: Oh Case"
    H. Nakai, H. Morita, and H. Nakatsuji, J. Phys. Chem., 100, 15753 (1996).
  3. "Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6"
    H. Morita, H. Nakai, P. Tomasello, and H. Nakatsuji, Bull. Chem. Soc. Jpn., 69, 1893 (1996).
  4. "Ab Initio Molecular Orbital Model of Scanning Tunneling Microscope"
    T. Fujita, H. Nakai, and H. Nakatsuji, J. Chem. Phys., 104, 2410 (1996).
  5. "Theoretical Study on the Photostimulated Desorption of CO from a Pt Surface"
    H. Nakatsuji, H. Morita, H. Nakai, Y. Murata, and K. Fukutani, J. Chem. Phys., 104, 714 (1996).
1995年
  1. "Theoretical Study on the Electronic Spectrum of TcO4-"
    J. Hasegawa, K. Toyota, M. Hada, H. Nakai, and H. Nakatsuji, Theor. Chem. Acc., 92, 351 (1995).
  2. "Electronic Mechanism of the Surface Enhanced Raman Scattering"
    H. Nakai and H. Nakatsuji, J. Chem. Phys., 103, 2286 (1995).
  3. "Theoretical Study on the Photochemical Decomposition Reaction of Permanganate Ion, MnO4-"
    H. Nakai, Y. Ohmori, and H. Nakatsuji, J. Phys. Chem., 99, 8550 (1995).
1994年
  1. "Mechanism of Photochemical Reaction of Permanganate Ion"
    H. Nakai and H. Nakatsuji, J. Mol. Struct. (THEOCHEM), 311, 141 (1994).
  2. "Theoretical study on the ground and excited states of the chromate anion CrO42-"
    S. Jitsuhiro, H. Nakai, M. Hada, and H. Nakatsuji, J. Chem. Phys., 101, 1029 (1994).
1993年
  1. "Dipped Adcluster Model and SAC-CI Method Applied to Harpooning, Chemiluminescence and Electron Emission in Halogen Chemisorption on Alkali Metal Surface"
    H. Nakatsuji, R. Kuwano, H. Morita, and H. Nakai, J. Mol. Catal., 82, 211 (1993).
  2. "Theoretical Study on the Methane Activation Reactions by Pt, Pt+, and Pt- Atoms"
    M. Hada, H. Nakatsuji, H. Nakai, S. Gyobu, and S. Miki, J. Mol. Struct. (THEOCHEM), 281, 207 (1993).
  3. "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorption of O2 on Ag Surface"
    H. Nakatsuji and H. Nakai, J. Chem. Phys., 98, 2423 (1993).
1992年
  1. "Potential Energy Curves of Dioxygen Anion Species: O2- and O22-"
    H. Nakatsuji and H. Nakai, Chem. Phys. Lett., 197, 339 (1992).
  2. "Dipped Adcluster Model Study for the End-on Chemisorption of O2 on an Ag Surface"
    H. Nakatsuji and H. Nakai, Can. J. Chem., 70, 404 (1992).
1991年
  1. "Theoretical Study on the Ground and Excited States of MnO4-"
    H. Nakai, Y. Ohmori, and H. Nakatsuji, J. Chem. Phys., 95, 8287 (1991).
  2. "Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface: Image Force Correction and Applicationsto Pd-O2 Adclusters"
    H. Nakatsuji, H. Nakai, and Y. Fukunishi, J. Chem. Phys., 95, 640 (1991).
1990年
  1. "Theoretical Study on Molecular and Dissociative Chemisorptions of an O2 Molecule on an Ag Surface: Dipped Adcluster Model Combined with Symmetry-Adapted Cluster-Configuration Interaction Method"
    H. Nakatsuji and H. Nakai, Chem. Phys. Lett., 174, 283 (1990).