Publication List

Articles

134. "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., in press.
133. "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., in press.
132. "Theoretical Study on Bond-Switching in 1,6-Diazohydrothio(6aS)pentalene (10-S-3) Systems Compared with Corresponding Oxygen Analogues"
     T. Atsumi, T. Abe, K.-y. Akiba, and H. Nakai, Bull. Chem. Soc. Jpn., in press.
131. "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, in press.
130. "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.,J. Chem. Phys., 132 (5), 054104 (2010).
129. "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 (1-3), 247-252 (2010).
128. "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, in press.
127. "Density Functional Method Including Weak Interactions: Dispersion Coefficients Based on the Local Response Approximation"
     T. Sato and H. Nakai, J. Chem. Phys., 131 (22), 224104 (2009).
126. "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., in press.
125. "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 (11), 114108 (2009).
124. "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 (9), 1133-1139 (2009). (BCSJ selected paper)
123. "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 (6), 528-529 (2009).
122. "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 (12), 2706-2713 (2009).
121. "Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory"
     M. Kobayashi and H. Nakai, Int. J. Quant. Chem., 109 (10), 2227-2237 (2009).
120. "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 (12), 2793-2800 (2009).
119. "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 (11), 2464-2473 (2009).
118. "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 (2), 187-195 (2009).
117. "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), 1-12 (2009). (in Japanese)
116. "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).
115. "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 (3), 152-157 (2009).
114. "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 (1-3), 347-351 (2008).
113. "Discovery of Hexacoordinate Hypervalent Carbon Compounds: Density Functional Study"
     Y. Kikuchi, M. Ishii, K.-y. Akiba, and H. Nakai, Chem. Phys. Lett., 460 (1-3), 37-41 (2008).
112. "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 (14), 2311-2316 (2008).
111. "Natural Bond Orbital Based Energy Density Analysis for Correlated Methods: Second-Order Møller-Plesset and Coupled-Cluster Singles and Doubles"
     Y. Imamura, T. Baba, and H. Nakai, Int. J. Quant. Chem., 108 (8), 1316-1325 (2008).
110. "Analysis on Excitations of Molecules with I_h Symmetry: Frozen Orbital Analysis and General Rules"
     T. Baba, Y. Imamura, M. Okamoto, and H. Nakai, Chem. Lett., 37 (3), 322-323 (2008).
109. "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 (9), 094101 (2008).
108. "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 (10), 3538-3542 (2008).
107. "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 (10), 1555-1563 (2008).
106. "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 (PRICM 6), 1823-1826 (2007).
105. "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 (19-22), 2799-2804 (2007).
104. "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 (5), 735-740 (2008).
103. "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 (19-22), 2649-2657 (2007).
102. "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 (20), 6673-6680 (2007).
101. "Theoretical Determination of Hypervalent Bond Energy of 10-S-3 Sulfurane Derivatives"
     Y. Yamauchi, K.-y. Akiba, and H. Nakai, Chem. Lett., 36 (9), 1120-1121 (2007).
100. "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 (7), 074103 (2007).
99. "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 (14), 2575-2585 (2007).
98. "Application of Bond Energy Density Analysis (Bond-EDA) to Diels-Alder Reaction"
    T. Baba, M. Ishii, Y. Kikuchi, and H. Nakai, Chem. Lett., 36 (5), 616-617 (2007).
97. "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, 96-100 (2007).
96. "Theoretical Design of Monofunctional Psoralen Compounds in Photochemotherapy"
    A. Nakata, T. Baba, and H. Nakai, Bull. Chem. Soc. Jpn., 80 (7), 1341-1349 (2007). (BCSJ selected paper)
95. "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 (4), 1295-1305 (2007).
94. "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 (1-3), 132-138 (2007).
93. "Implementation of Divide-and-Conquer Method Including Hartree-Fock Exchange Interaction"
    T. Akama, M. Kobayashi, and H. Nakai, J. Comput. Chem., 28 (12), 2003-2012 (2007).
92. "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 (11), 2062-2066 (2007).
91. "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 (7), 1759-1768 (2007).
90. "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 (4), D273-D276 (2007).
89. "Grid-Based Energy Density Analysis: Implementation and Assessment"
    Y. Imamura, A. Takahashi, and H. Nakai, J. Chem. Phys., 126 (3), 034103 (2007).
88. "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 (4-6), 409-415 (2007).
87. "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 (1), 45-49 (2007).
86. "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 (20), 204106 (2006).
85. "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 (6), 1544-1550 (2006).
84. "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 (6), 064109 (2006).
83. "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 (6), 1137-1144 (2007).
82. "Natural Atomic Orbital Based Energy Density Analysis: Implementation and Applications"
    T. Baba, M. Takeuchi, and H. Nakai, Chem. Phys. Lett., 424 (1-3), 193-198 (2006).
81. "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 (19), 194110 (2006).
80. "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 (12), 2067-2074 (2007).
79. "Analysis of Self-Interaction Correction for Describing Core Excited States"
    Y. Imamura and H. Nakai, Int. J. Quant. Chem., 107 (1), 23-29 (2007).
78. "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 (1-3), 72-76 (2006).
77. "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 (9), 094105 (2006).
76. "Implementation of Surján's Density Matrix Formulae for Calculating Second-Order Møller-Plesset Energy"
    M. Kobayashi and H. Nakai, Chem. Phys. Lett., 420 (1-3), 250-255 (2006).
75. "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 (8), 917-925 (2006).
74. "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 (1-3), 297-303 (2006).
73. "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 (1), 7-18 (2006). (in Japanese)
72. "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 (6), 305-308 (2005).
71. "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 (23), 237102 (2005).
70. "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 (23), 8552-8560 (2005).
69. "Characterization of Strained Si Wafer Surface by Density Functional Theory Analysis"
    K. Sakata, T. Homma, H. Nakai, and T. Osaka, Electrochim. Acta, 51 (5), 1000-1003 (2005).
68. "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 (5), 906-915 (2005).
67. "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 (3), 034101 (2005).
66. "Energy Density Analysis of Embedded Cluster Models for an MgO Crystal"
    Y. Kawamura and H. Nakai, Chem. Phys. Lett., 410 (1-3), 64-69 (2005).
65. "Principal Component Analysis with Energy Density of Calophyllum Coumarins"
    M. Takeuchi, A. Nakata, and H. Nakai, Chem. Lett., 34 (6), 844-845 (2005).
64. "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 (22), 164101 (2005).
63. "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 (5), 436-442 (2005).
62. "Extension of Energy Density Analysis to Treating Chemical Bonds in Molecules"
    H. Nakai and Y. Kikuchi, J. Theor. Comput. Chem., 4 (1), 317-331 (2005).
61. "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 (1), 139-149 (2005).
60. "Theoretical Study on Excitation Dynamics of 5-Dibenzosuberene and Its Derivatives"
    H. Nakai and T. Baba, J. Mol. Struct., 735-736, 211-216 (2005).
59. "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 (22), 11098-11103 (2004).
58. "A Hybrid Approach Combining Energy Density Analysis with the Interaction Energy Decomposition Method"
    Y. Kawamura and H. Nakai, J. Comput. Chem., 25 (15), 1882-1887 (2004).
57. "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 (10), 4893-4900 (2004).
56. "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 (9), 4050-4058 (2004).
55. "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 (6), 462-465 (2004).
54. "New Algorithm for the Rapid Evaluation of Electron Repulsion Integrals: Elementary Basis Algorithm"
    H. Nakai and M. Kobayashi, Chem. Phys. Lett., 388 (1-3), 50-54 (2004).
53. "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 (2), 179-188 (2004).
52. "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 (50), 10904-10910 (2003).
51. "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. Electroanalytical Chem., 559, 131-136 (2003).
50. "Energy Density Analysis (EDA) of Proton Transfer Reactions in Malonaldehyde, Tropolone, and 9-Hydroxyphenalenone"
    H. Nakai and K. Sodeyama, J. Mol. Struct. (THEOCHEM), 637 (1-3), 27-35 (2003).
49. "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 (8), 4223-4228 (2003).
48. "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 (1,2), 69-73 (2003).
47. "Energy Density Analysis (EDA) of Internal Methyl Rotations in Halogenated Toluenes"
    Y. Kawamura and H. Nakai, Chem. Phys. Lett., 368 (5,6), 673-679 (2003).
46. "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 (3), 1119-1127 (2003).
45. "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 (41), 10714-10721 (2002).
44. "Energy Density Analysis (EDA) of Cis, Trans-Enol Isomerization in Malonaldehyde, Tropolone and 9-Hydroxyphenalenone"
    H. Nakai and K. Sodeyama, Chem. Phys. Lett., 365 (3,4), 203-210 (2002).
43. "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 (1-3), 61-67 (2002).
42. "Energy Density Analysis with Kohn-Sham Orbitals"
    H. Nakai, Chem. Phys. Lett., 363 (1,2), 73-79 (2002).
41. "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 (1), 30-38 (2002).
40. "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 (6), 511-517 (2002).
39. "π-σ* Hyperconjugation Mechanism on Methyl Rotation in Cationic State of Substituted Toluenes"
    M. Kawai and H. Nakai, Chem. Phys., 273 (2,3), 191-196 (2001).
38. "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 (1,2), 118-124 (2001).
37. "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 (1,2), 47-53 (2001).
36. "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 (19), 8357-8363 (2001).
35. "Ab Initio Molecular Orbital Study on 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 (9), 1701-1704 (2001).
34. "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 (2,3), 201-210 (2000).
33. "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 (6), 2168-2174 (2000).
32. "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 (17), 7409-7415 (2000).
31. "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 (4,5), 298-304 (2000).
30. "Nature of the Change in the Rotational Barrier of the Methyl Group due to S₀ -> S₁Excitation"
    H. Nakai and M. Kawai, Chem. Phys. Lett., 307 (3,4), 272-276 (1999).
29. "Ab Initio Molecular Orbital Study on the Oxidation Mechanism for Dimethylamine Borane as a Reductant for an Electroless Deposition Process"
    M. Onishi, H. Nakai, T. Homma, and T. Osaka, J. Phys. Chem. B, 103 (10), 1774-1778 (1999).
28. "An Extension of Ab Initio Molecular Orbital Theory to Nuclear Motion"
    M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, Chem. Phys. Lett., 290 (4-6), 437-442 (1998).
27. "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 (4), 210-214 (1998).
26. "Oxidation Mechanism of Propylene on an Ag Surface: Dipped Adcluster Model Study"
    Z. Hu, H. Nakai, and H. Nakatsuji, Surf. Sci., 401 (3), 371-391 (1998).
25. "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 (11), 2033-2043 (1998).
24. "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 (5), 839-855 (1997).
23. "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 (3), 523-534 (1997).
22. "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 (1-3), 328-341 (1997).
21. "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 (1-3), 315-333 (1997).
20. "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 (6), 973-980 (1997).
19. "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 (3,4), 371-375 (1997).
18. "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 (3,4), 173-176 (1996).
17. "Frozen-Orbital Analysis for the Excited States of Metal Complexes: Oh Case"
    H. Nakai, H. Morita, and H. Nakatsuji, J. Phys. Chem., 100 (39), 15753-15759 (1996).
16. "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 (7), 1893-1899 (1996).
15. "Ab Initio Molecular Orbital Model of Scanning Tunneling Microscope"
    T. Fujita, H. Nakai, and H. Nakatsuji, J. Chem. Phys., 104 (6), 2410-2417 (1996).
14. "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 (2), 714-726 (1996).
13. "Theoretical Study on the Electronic Spectrum of TcO₄^-"
    J. Hasegawa, K. Toyota, M. Hada, H. Nakai, and H. Nakatsuji, Theoret. Chim. Acta, 92 (6), 351-359 (1995).
12. "Electronic Mechanism of the Surface Enhanced Raman Scattering"
    H. Nakai and H. Nakatsuji, J. Chem. Phys., 103 (6), 2286-2294 (1995).
11. "Theoretical Study on the Photochemical Decomposition Reaction of Permanganate Ion, MnO₄^-"
    H. Nakai, Y. Ohmori, and H. Nakatsuji, J. Phys. Chem., 99 (21), 8550-8555 (1995).
10. "Mechanism of Photochemical Reaction of Permanganate Ion"
    H. Nakai and H. Nakatsuji, J. Mol. Struct. (THEOCHEM), 311, 141-151 (1994).
9. "Theoretical Study on the Ground and Excited States of the Chromate Ion CrO₄²⁺"
   S. Jitsuhiro, H. Nakai, M. Hada, and H. Nakatsuji, J. Chem. Phys., 101 (2), 1029-1036 (1994).
8. "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 (2,3), 211-228 (1993).
7. "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 (2,3), 207-212 (1993).
6. "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorption of O₂ on an Ag Surface"
   H. Nakatsuji and H. Nakai, J. Chem. Phys., 98 (3), 2423-2436 (1993).
5. "Potential Energy Curves of Dioxygen Anion Species: O₂^- and O₂^2-"
   H. Nakatsuji and H. Nakai, Chem. Phys. Lett., 197 (4,5), 339-345 (1992).
4. "Dipped Adcluster Model Study for the End-on Chemisorption of O₂ on an Ag Surface"
   H. Nakatsuji and H. Nakai, Can. J. Chem., 70 (2), 404-408 (1992).
3. "Theoretical Study on the Ground and Excited States of MnO₄^-"
   H. Nakai, Y. Ohmori, and H. Nakatsuji, J. Chem. Phys., 95 (11), 8287-8291 (1991).
2. "Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface: Image Force Correction and Applications to Pd-O₂ Adclusters"
   H. Nakatsuji, H. Nakai, and Y. Fukunishi, J. Chem. Phys., 95 (1), 640-647 (1991).
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 (3,4), 283-286 (1990).

Non-Peer-Reviewed Conference Proceedings

2. "Development of Linear-Scaling Techniques Based on Divide-and-Conquer Method"
   H. Nakai, T. Akama, and M. Kobayashi, Bull. Soc. Discrete Var. Xα, 21 (1,2), 47-54 (2008). (in Japanese)
1. "Collision Reactions between CN and C_nH_m: Short-Time Fourier Transform Analysis of AIMD Simulation"
   M. Tamaoki, D. Sakura, Y. Yamauchi, and H. Nakai, Astrochemistry: From Laboratory Studies to Astronomical Observations (AIP Conference Proceedings 855), 315-321 (2006).

Reviews and Books

17. "Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation"
    M. Kobayashi and H. Nakai, in "Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications", Ed. by M.G. Papadopoulos, R. Zalesny, P.G. Mezey and J. Leszczynski
16. 「化学の領域を広げる巨大分子の電子状態計算」
    小林正人, 中井浩巳, 化学, 64 (1), 12-16 (2009).　
15. 「「インシリコケミストリー」高性能量子化学計算環境の構築」
    中井浩巳, 日経BPムック　早稲田産学連携レビュー2009, 72-73 (2008).　
14. 「エネルギー密度解析による表面モデルの検証および触媒作用の解明」
    中井浩巳, 菊池那明, 今村穣, 触媒, 50 (7), 601-607 (2008).　
13. 「メソ物質設計のための線形スケーリング量子化学計算」
    中井浩巳, 化学と工業, 61 (10), 961 (2008)
12. "New Expression of the Chemical Bond in Hydrides Using Atomization Energies"
    Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, and H. Nakai, Adv. Quant. Chem., 54, 145-160 (2008).
11. "Nuclear Orbital plus Molecular Orbital (NOMO) Theory: Simultaneous Determination of Nuclear and Electronic Wave Functions without Born-Oppenheimer Approximation"
    H. Nakai, Int. J. Quant. Chem., 107 (14), 2849-2869 (2007).
10. 「原子核と電子の波動関数を同時に決定するためのnon-Born-Oppenheimer理論：NOMO理論」
    中井浩巳, 星野稔, Mol. Sci., 1, A0010 (2007).
9. 「表面−分子相互作用系の量子化学計算に関する最近の動向」
   中井浩巳, 表面科学, 28 (3), 150-159 (2007).
8. "Energy Density Analysis of Kohn-Sham DFT Method and Its Applications"
   T. Baba, Y. Yamauchi, Y. Kikuchi, Y. Kurabayashi, and H. Nakai, Bull. Soc. Discrete Var. Xα, 18 (1), 7-19 (2005). (in Japanese)
7. 「化学ってそういうこと！−夢が広がる分子の世界−」
   日本化学会編（共著）, 化学同人 (2003).
6. 「表面光化学反応の理論展開」
   中辻博, 中井浩巳, 有機合成化学研究所講演集, 第８集, 92-100 (1994).
5. 「固体触媒作用の量子化学」
   中辻博, 波田雅彦, 中井浩巳, 福西快文, 触媒, 36 (1), 33-40 (1994).
4. 「固体金属表面上での化学吸着と触媒反応の電子論」
   中辻博, 波田雅彦, 中井浩巳, 表面科学, 14 (10), 603-609 (1993).
3. "Catalytic Reactions of Transition Metal Clusters and Surfaces from Ab Initio Theory -Cluster and Dipped Adcluster Model Studies Combined with the SAC/SAC-CI Method-"
   H. Nakatsuji, H. Nakai, and M. Hada, in "Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces", Ed. by D. R. Salahub, NATO ASI Series, Reidel, Dordrecht (1992).
2. 「金属表面における化学吸着と触媒反応」
   中井浩巳, 福西快文, 中辻博, 季刊化学総説, No.13, 「無機量子化学」, 158-178 学会誌刊行センタ- (1991).
1. 「触媒作用の量子化学」
   中辻博, 波田雅彦, 中井浩巳, 有機合成化学研究所講演集, 第５集, 59-72 (1991).

Invited Lectures (International Conference)

25. "Theoretical Study to Realize Real Systems"
    H. Nakai, International Symposium on "Molecular Theory for Real Systems", Fukui Institute for Fundamental Chemistry, Kyoto University (Kyoto, Japan), January 7-9, 2010.
24. "WFT and DFT Study on Weakly Interacting Systems"
    H. Nakai, The 4th Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC-4), Legend Water Chalets (Port Dickson, Malaysia), December 21-23, 2009.
23. "Novel Approaches for Core Excitations and Weak Interactions in Density Functional Theory"
    H. Nakai, 14th Quantum Systems in Chemistry and Physics (QSCP-XIV), (Escurial, Castilia, Spain), August 13-18, 2009.
22. "Density Functional Study on Core Excitation and Weak Interaction"
    H. Nakai, The 3th Japan-Czech-Slovak Symposium on Theoretical and Computational Chemistry, (Bratislava, Slovakia), September 9-12, 2009.
21. "Acceleration of SCF Convergence in Ab Initio Direct Molecular Dynamics Simulations"
    H. Nakai, Theory and Applications of Computational Chemistry (TACC) 2008, (Shanghai, China), September 23-27, 2008.
20. "Development of Linear Scaling Electronic Structure Calculations Based on Divide-and-Conquer Method"
    H. Nakai, The 8th Congress of the World Association of Theoretical and Computational Chemists (WATOC2008), Sydney Convention and Exhibition Centre at Darling Harbour (Sydney, Australia), September 14-19, 2008.
19. "Development of Linear Scaling Techniques based on Divide-and-Conquer Method"
    H. Nakai, The 5th International Workshop on DV-Xa: The Advanced Related Experiments and Theories on Materials Science and X-ray Spectroscopy, University of Hyogo (Himeji, Japan), August 6-8, 2008.
18. "Linear Scaling Correlated Techniques Based on Divide-and-Conquer Method"
    H. Nakai, The Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VI) ‘Symposium in Honor of Professor Ernest R. Davidson’, University of British Columbia (Vancouver, Canada), July 19-24, 2008.
17. "Excited States for Degenerate Systems"
    H. Nakai, The Thirteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII), Michigan State University (East Lansing, MI, USA), July 6-12, 2008.
16. "Combination of Divide-and-Conquer Method and Energy Density Analysis for Linear Scaling Correlated Calculations"
    H. Nakai, 48th Sanibel Symposium, St. Simons Island (Georgia, USA), February 21-26, 2008.
15. "Extension of Divide-and-Conquer Method to Correlated Wave Function Theory"
    H. Nakai, 3rd Asia-Pacific Conference on Theoretical & Computational Chemistry (APCTCC), (Beijing, P. R. China), September 22-26, 2007.
14. "Novel Linear Scaling Techniques Based on Divide-and-Conquer Method"
    H. Nakai, 12th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII), University of London (London, UK), August 30-September 5, 2007) August 30 - September 5, 2007.
13. "Development of Rigorous Nonadiabatic Theory and Its Applications"
    H. Nakai, 11th Quantum Systems in Chemistry and Physics (QSCP-XI), (St. Petersburg, Russia), August 20-25, 2006.
12. "Development of Rigorous Non-Born-Oppenheimer Theory"
    H. Nakai, 12th International Congress of Quantum Chemistry (ICQC12) Satellite Symposium in Tokyo ‘Chemical Accuracy and Beyond’, The University of Tokyo (Tokyo, Japan), May 17-19, 2006.
11. "Development of Ab Initio Nuclear Orbital Plus Molecular Orbital Theory and Its Applications"
    H. Nakai, 2005 International Chemical Congress of Pacific Basin Societies (Pacifichem 2005), Honolulu (Hawaii, USA), December 15-20, 2005.
10. "Energy Density Analysis"
    H. Nakai, 1st Czech-Japan Theoretical Chemistry Symposium, IOCB (Prague, Czech), September 14-16, 2005.
9. "Development Of Accurate Non-Born-Oppenheimer Theory and Its Applications"
   H. Nakai, 1st NAREGI International Nanoscience Conference, Nara Prefectural New Public Hall (Nara, Japan), June 14-18, 2005.
8. "Development Of Accurate Non-Born-Oppenheimer Theory"
   H. Nakai, 11th Japan-Korea Joint Symposium on Frontiers in Molecular Science, Okazaki Conference Center (Okazaki, Japan), March 15-17, 2005.
7. "Energy Density Analysis for Surface-Molecule Interacting System"
   H. Nakai, Y. Kawamura, Y. Kikuchi, M. Katouda, 1st Asian Pacific Conference on Theoretical & Computational Chemistry (APCTCC), Okazaki Conference Center (Okazaki, Japan), May 12-15, 2004.
6. "Ab Initio NOMO Theory for Simultaneous Determination of Nuclear and Electronic Wave Functions"
   H. Nakai, Singapore International Chemical Conference 3 (SICC3), Shangri-La Hotel (Singapore), December 15-17, 2003.
5. "Ab Initio Molecular Dynamics Simulation of Collision Reaction and Excitation Dynamics"
   H. Nakai, The Sixth Japan-China Symposium on Theoretical Chemistry (CSTC), Institute for Fundamental Chemistry (Kyoto, Japan), April 20?21, 2002.
4. "Theoretical Study on Excitation Dynamics of Molecules"
   H. Nakai, Second Symposium on Frontiers of Theoretical Chemistry (SFTC): Theory & Applications, Institute for Molecular Science (Okazaki, Japan), December 17-19, 2001.
3. "Development of the Non-BO Theory Including Many-Body Effects: Ab Initio NO+MO/ BD"
   H. Nakai, A Symposium on Frontiers of Theoretical Chemistry (SFTC), University of Tokyo (Tokyo, Japan), March 12-14, 2001.
2. "p*-s* Hyperconjugation Mechanism on the Rotational Barrier of the Methyl Group"
   H. Nakai, 2000 International Chemical Congress of Pacific Basin Societies (Pacifichem 2000), Honolulu (Hawaii, USA), December 14-19, 2000.
1. "Theoretical Study on Magic Number in Ion-Induced Nucleation"
   H. Nakai, Okazaki COE Conference, Institute for Molecular Science (Okazaki, Japan), December 20-22, 1999.

Invited Lectures (Domestic Conference)

28. 「非経験的シミュレーションの高速化手法の開発」
    中井浩巳, 自然科学研究機構連携プロジェクト「自然科学に於ける階層と全体」シンポジウム, TKP熱海研修センター(静岡), 2009年12月24-25日.
27. 「表面反応系に対する量子化学計算の最近の発展」
    中井浩巳, 次世代スーパーコンピュータプロジェクト ナノ分野グランドチャレンジ研究開発 ナノ統合拠点分子科学ＷＧ物性科学ＷＧ共同連続研究会『燃料電池（その3）』, 東京大学 山上会館(東京), 2009年11月16-17日.
26. 「分割統治(DC)電子状態計算法の開発とGAMESSへの実装」
    中井浩巳, 量子化学研究協会シンポジウム「革新的量子化学の展開」, キャンパスプラザ京都(京都), 2009年5月1日.
25. 「TDDFT：量子化学的アプローチの現状と今後」
    中井浩巳, 次世代スーパーコンピュータプロジェクト ナノ分野グランドチャレンジ研究開発 ナノ統合拠点物性科学ＷＧ連続研究会『TDDFT：光応答計算の基礎、応用と展開』, キャンパス・イノベーションセンター東京(東京), 2009年3月18日.
24. 「分割統治法に基づく次世代理論化学計算手法の開発」
    中井浩巳, スーパーコンピューターワークショップ2009『次世代理論化学の新展開と超並列計算への挑戦』, 岡崎コンファレンスセンター(岡崎), 2009年1月19-21日.
23. 「エネルギー密度解析(EDA)の開発・応用・発展」
    中井浩巳, 計算物質科学フォーラム研究会　−密度汎関数法・量子化学計算法のあらたな展開−, 日本大学(市ヶ谷), 2007年12月8日.
22. 「大規模・高精度量子化学計算の実現を目指して」
    中井浩巳, 日本化学会 第１回関東支部大会 Ｓ１０：「分子理論の新展開−基礎研究から新材料開発まで」, 首都大学東京(南大沢), 2007年9月27-28日.
21. 「エネルギー密度解析(EDA)−分子から結晶まで−」
    中井浩巳, テクノ・シンポジウム名大『酸化物の科学の新しい展開』, 名古屋大学(名古屋), 2007年3月7日.
20. 「固体触媒の励起過程を取り扱う理論的手法の開発」
    中井浩巳, 文部科学省次世代スーパーコンピュータプロジェクトナノ分野グランドチャレンジ研究開発 ナノ統合拠点第１回公開シンポジウム, 岡崎コンフ ァレンスセンター(岡崎), 2007年3月5-6日.
19. 「高精度非断熱分子理論の開発と水素結合系への応用」
    中井浩巳, 第5回水素量子アトミクス研究会, 東京大学(本郷), 2007年1月10-11日.
18. 「ガウス基底周期境界条件(GTO-PBC)計算の理論的背景といくつかの応用」
    中井浩巳, 新化学発展協会先端化学技術部会講演会, 新化学発展協会(神田) , 2006年11月21日.
17. 「Born-Oppenheimer近似の80年を振り返って」
    中井浩巳, 第13回理論化学シンポジウム, 湘南国際村センター(葉山), 2006年9月14-16日.
16. 「量子化学計算の現状と新たな取り組み」
    中井浩巳, 第24回 CMS Seminar, 物質・材料研究機構(つくば), 2006年7月12日.
15. 「エネルギー密度解析(EDA)を用いた表面−分子相互作用系の理論モデルの検証」
    中井浩巳, 菊池那明, 豊田中研講演会「電極触媒とシミュレーション研究会」, 豊田中央研究所(愛知), 2006年2月8日.
14. 「分子科学者のための密度汎関数法 - 概念と使い方」
    中井浩巳, 第1回計算分子科学集中セミナー, 岡崎コンファレンスセンター(岡崎), 2005年12月26-28日.
13. 「高性能量子化学計算手法の開発とその検証」
    中井浩巳, CAMMフォーラム, 虎ノ門パストラル(東京), 2005年8月5日.
12. 「Kohn-Sham DFT法に対するエネルギー密度解析とその応用」
    中井浩巳, 第18回 DV-Xα研究会, 東京工業大学(大岡山), 2005年8月3-5日.
11. 「高性能量子化学計算機環境の構築とその検証~中井研究室10年の歩み」
    中井浩巳, 豊田中央研究所講演会, 豊田中央研究所(愛知), 2005年7月4日.
10. 「Ab Initio molecular dynamics (AIMD)法による化学反応の追跡」
    中井浩巳, 新化学発展協会平成１５年度研究奨励金受賞報告講演会, 新化学発展協会(神田), 2005年6月21日.
9. 「大規模・高精度電子状態計算から何がわかるか − エネルギー密度解析(EDA)によるアプローチ」
   中井浩巳, スーパーコンピューターワークショップ2004, 岡崎コンファレンスセンター(岡崎), 2004年3月4-5日.
8. 「エネルギー密度解析(EDA)の開発とその応用」
   中井浩巳, シンポジウム：量子的化学原理の深化と実現, 京都リサーチパーク(京都), 2003年12月13日.
7. 「ab initio molecular dynamics (AIMD) 法による衝突反応および励起状態ダイナミクスの研究」
   中井浩巳, 山内佑介, 第229回新化学発展協会講演会 先端化学技術部コンピュータケミストリー分科会, 新化学発展協会(神田), 2003年12月3日.
6. 「固体触媒反応の理論的研究の実際」
   中井浩巳, 第5回有機化学反応解析基礎講座：不均一触媒反応, 化学会館(東京), 2001年11月.
5. 「励起分子と固体触媒の構造・振動状態・反応性に関する理論的研究」
   中井浩巳,　特定領域研究A「物質設計と反応制御の分子物理化学」第4回公開シンポジウム, 熊本市国際交流会館(熊本), 2001年1月11-13日.
4. 「理論化学による触媒反応のメカニズム解明と反応設計」
   中井浩巳, 花王芸術・科学財団第1回助成研究発表・交流会, (東京), 1999年5月14日.
3. 「メチル基分子内回転運動の電子的メカニズム」
   中井浩巳, 分子研セミナー, 分子科学研究所(岡崎), 1999年2月.
2. 「表面触媒反応の電子的メカニズムに関する理論的研究」
   中井浩巳, 第81回触媒討論会(触媒学会創立40周年記念大会), 大阪府立大学(大阪), 1998年3月30-31日.
1. 「銀触媒によるエチレン部分酸化に関する理論的研究」
   中井浩巳, 東北地区触媒講演会, 東北大学(仙台), 1997年12月.

PhD. Thesis

• "Theoretical Study on the Electronic Structure and Catalytic Activity of Metal Complex, Cluster, and Surface"
  March, 1992.