Conference Paper/Proceeding

Conference Paper/Proceeding
  1. “Implementation of picture change corrected density functional theory based on infinite-order two-component method to GAMESS program”
    C. Takashima, J. Seino, H. Nakai, J. Comput. Chem. Jpn., 19, 128-130 (2020).(日本コンピュータ化学会2020春季年会精選論文特集号)
  2. “The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field”
    K. Murakami, Y. Tanaka, R. Sakai, K. Toko, K. Ito, A. Ishikawa, T. Higo, T. Yabe, S. Ogo, M. Ikeda, H. Tsuneki, H. Nakai, Y. Sekine, Catal. Today, 351, 119-124 (2020). (SI: Sydney Catal Symposium 18)
  3. “Implementation of efficient two-component relativistic method using local unitary transformation to GAMESS program”
    Y. Nakajima, J. Seino, M. W. Schmidt, H. Nakai, J. Comput. Chem. Jpn., 15, 68-70 (2016). (日本コンピュータ化学会2016春季年会精選論文特集号)
  4. “Efficient two-component relativistic method for large systems”
    H. Nakai, AIP Conference Proceedings, ‘Computational Chemistry (CC) symposium in 11th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2015)’, (Metropolitan Hotel, Athens, Greece, March 20-23, 2015), 1702, 090030 (4 pages) (2015).
  5. “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). (the Special Issued of Electrochimica Acta for the ISE Post Conference on Renewable Energy and Materials Tailoring)
  6. “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). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)
  7. “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). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)
  8. “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). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)
  9. “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). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)
  10. “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). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)
  11. “Special Issue: Seventh Congress of the International Society for Theoretical Chemical Physics”
    H. Nakai, K. Yoshizawa, K. Ando, T. Nakajima, E.J. Brandas, Int. J. Quant. Chem. (Preface),, 113, 171-172 (2013). (the Special Issue for the 7th Congress of the International Society for Theoretical Chemical Physics)
  12. “Development of divide-and-conquer quantum chemical code for biomolecules and nano materials”
    M. Kobayashi, P. Saparpakorn, H. Nakai, Proceedings of ‘31st Annual Conference of Japan Society for Simulation Technology (JSST 2012)’, (Kobe, Japan, Septembert 27-28, 2012), 330-333 (2012).
  13. “Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory”
    Y. Imamura, R. Kobayashi, H. Nakai, Procedia Computer Science, ‘International Conference on Computational Science (ICCS 2011)’, (Singapore, June 1-3, 2011), 4, 1151-1156 (2011).
  14. “Linear-scaling electronic-structure computation program based on divide-and-conquer method”
    H. Nakai, M. Kobayashi, Procedia Computer Science, ‘International Conference on Computational Science (ICCS 2011)’, (Singapore, June 1-3, 2011), 4, 1145-1150 (2011).
  15. “Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2”
    H. Hirate, M. Morinaga, H. Yukawa, H. Nakai, J. Alloys Compd., Proceedings of the 12th International Symposium on Metal-Hydrogen Systems, Fundamentals and Applications (MH2010), 509S, S612-S615 (2011).
  16. “Collision reactions between CN and C2H2: Short-time Fourier transform analysis of AIMD simulation”
    M. Tamaoki, D. Sakura, Y. Yamauchi, H. Nakai, AIP Conference Proceedings, ‘ASTROCHEMISTRY: From Laboratory Studies to Astronomical Observations, (Honolulu, Hawaii, USA, December 18-20, 2006), 855, 315-321.
Conference Paper/Proceeding in Japanese
  1. “スピン反転凍結軌道解析を用いた円錐交差構造の支配因子に関する理論的研究” (Theoretical Study on Controlling Factors of Conical Intersections Using Spin-Flip Frozen Orbital Analysis)
    五十幡 康弘，吉川 武司，中井 浩巳，小川 賢太郎，坂田 健, J. Comput. Chem. Jpn., in press (2023).(日本コンピュータ化学会2023春季年会精選論文特集号)
  2. “光活性イエロータンパク質の光反応サイクルにおけるtrans-cis光異性化過程の量子的分子動力学シミュレーション解析” (Quantum molecular dynamics simulation for trans-cis photoisomerization process in photocycle of photoactive yellow protein)
    石田 賢亮, 西村 好史, 中井 浩巳, J. Comput. Chem. Jpn., 22(2), 9-11 (2023).(日本コンピュータ化学会2023春季年会精選論文特集号)
  3. “化学実験画像データセットの作成と物体検出の数値検証” (Construction of Image Datasets for Chemical Experiments and Numerical Assessment of Object Detection Methods)
    佐々木良輔, 藤波美起登, 中井 浩巳, J. Comput. Chem. Jpn., 21(2), 58-60 (2022).(日本コンピュータ化学会2022春季年会精選論文特集号)
  4. “COVID-19の経口治療薬開発に向けたハイブリッド型in silico創薬” (Hybrid in silico drug discovery study toward the development of oral antivirals for COVID-19)
    小清水 初花，小野 純一，福西 快文, 中井 浩巳, J. Comput. Chem. Jpn., 21(2), 48-51 (2022).(日本コンピュータ化学会2022春季年会精選論文特集号)
  5. “動的分極率による励起状態計算へ向けた量子アルゴリズムqUCC-LR開発” (Development of quantum algorithm qUCC-LR for excited-state calculation using dynamic polarizability)
    高梨 倫哉, 吉川 武司, 中井 浩巳, J. Comput. Chem. Jpn., 20(4), 140-145 (2021).(日本コンピュータ化学会2021秋季年会精選論文特集号)
  6. “カチオン性イリジウム触媒を用いた均一系触媒反応における相対論効果” (Relativistic Effect on Homogeneous Catalytic Reaction by Cationic Iridium Catalysts)
    髙島 千波, 五十幡 康弘, 栗田 久樹, 高野 秀明, 柴田 高範, 中井 浩巳, J. Comput. Chem. Jpn, 18, 136-138 (2019).(日本コンピュータ化学会2019春季年会精選論文特集号)
  7. “ペロブスカイト太陽電池材料におけるポーラロン形成の量子的分子動力学シミュレーション” (Quantum mechanical molecular dynamics simulations of polaron formation in a perovskite solar cell material)
    浦谷 浩輝、周 建斌, 中井 浩巳, J. Comput. Chem. Jpn, 18, 142-144 (2019).(日本コンピュータ化学会2019春季年会精選論文特集号)
  8. “インフォマティクス手法を活用した結合エネルギー密度解析の開発” (Development of bond energy density analysis with informatics technique)
    中村 海里, 清野 淳司, 中井 浩巳, J. Comput. Chem. Jpn, 18, 152-155 (2019). (日本コンピュータ化学会2019春季年会精選論文特集号)
  9. “相対論的量子化学計算プログラムRAQETの公開” (Release of Relativistic Quantum Chemical Calculation Program RAQET)
    五十幡 康弘, 吉川 武司, 中井 浩巳, J. Comput. Chem. Jpn., 18, A6-A11 (2019). (日本コンピュータ化学会2019春季年会精選論文特集号)
  10. “触媒担体の格子酸素が関わるNO-CO反応の理論的解析” (Theoretical analysis of NO-CO reaction involving lattice oxygen)
    藤代 天佑, 大越 昌樹, 中井 浩巳, J. Comput. Chem. Jpn, 18, 139-141 (2019).(日本コンピュータ化学会2019春季年会精選論文特集号)
  11. “分割統治型密度汎関数強束縛分子動力学(DC-DFTB-MD)法による表面反応シミュレーション：Pt(111)表面上のプロトン拡散” (Surface Reaction Simulation based on Divide-and-Conquer Type Density Functional Tight-Binding Molecular Dynamics (DC-DFTB-MD) Method: Case for Proton Diffusion on Pt(111))
    中井浩巳, 西村好史, Aditya Wibawa Sakti, Tanabat Mudchimo, 周 建斌, 表面と真空,, 62, 486-491 (2019). (2018年日本表面真空学会学術講演会特集号III)
  12. “分割統治法に基づく有限温度型単参照静的相関手法” (Development of the divide-and-conquer based single reference theory for static correlation systems with finite temperature scheme)
    土井 俊輝, 吉川 武司, 中井 浩巳, J. Comput. Chem. Jpn, 17, 212-214 (2018). (日本コンピュータ化学会2018秋季年会精選論文特集号)
  13. “DCDFTBMDプログラムの公開” (Release of DCDFTBMD program)
    西村 好史, 吉川 武司, 中井 浩巳, J. Comput. Chem. Jpn., 17, A21-A27 (2018). (日本コンピュータ化学会2018秋季年会精選論文特集号)
  14. “光受容タンパク質の機構解明に向けた分割統治型時間依存密度汎関数強束縛法の開発” (Development of the divide-and-conquer time-dependent density functional tight-binding method for photoreceptor protein)
    河本 奈々, 吉川 武司, 小野 純一,中井 浩巳, J. Comput. Chem. Jpn, 17, 127-129 (2018). (日本コンピュータ化学会2018春季年会精選論文特集号)
  15. “ポテンシャルエネルギー曲面の交差構造に関する理論的研究” (Theoretical study on the intersection structures between potential energy surfaces)
    稲森 真由, 五十幡 康弘, 王 祺,中井 浩巳, J. Comput. Chem. Jpn, 17, 124-126 (2018). (日本コンピュータ化学会2018春季年会精選論文特集号)
  16. “ジブチルヒドロキシトルエンにおける遠赤外吸収 ～測定と量子化学計算によるスペクトル同定～”
    遠藤滉士，香西拓哉，吉川武司，中井浩巳，大木義路, 電気学会誘電・絶縁材料研究会資料, DEI-17-100, 23-28 (2017).
  17. “調和溶媒和モデル(HSM)を用いた凝縮系の自由エネルギー計算” (Harmonic solvation model (HSM) for evaluation of condensed-phase free energy)
    中井 浩巳, J. Comput. Chem. Jpn.,, 16, 83-88 (2017). (日本コンピュータ化学会2017春季年会精選論文特集号)
  18. “量子化学計算情報を記述子とした機械学習に基づく反応予測手法の開発” (Development of reaction prediction scheme based on machine learning with quantum chemical descriptors)
    藤波 美起登, 清野 淳司, 中井 浩巳, J. Comput. Chem. Jpn,, 15, 63-65 (2016). (日本コンピュータ化学会2016春季年会精選論文特集号)
  19. “分割統治型密度汎関数強束縛分子動力学 (DC-DFTB-MD) 法の最近の展開” (Recent advances in divide-and-conquer density-functional tight-binding molecular dynamics simulations (DC-DFTB-MD))
    西村 好史, 海寳 丈彰, 中井 浩巳, J. Comput. Chem. Jpn, 14, 43-46 (2015). (日本コンピュータ化学会2015春季年会精選論文特集号)
  20. “Development of linear scaling techniques based on divide-and-conquer method” (分割統治法に基づく線形スケーリング法の開発)
    H. Nakai, T. Akama, M. Kobayashi, Bull. Soc. Discrete Variational Xα,, 21, 47-54 (2008).
  21. “Energy Density Analysis of Kohn-Sham DFT Method and Its Applications” (Kohn-Sham DFT法に対するエネルギー密度解析)
    T. Baba, Y. Yamauchi, Y. Kikuchi, Y. Kurabayashi, H. Nakai, Bull. Soc. Discrete Variational Xα,, 18, 7-19 (2005).
  22. “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, pp.92-100 (1994).
  23. “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, pp.59-72 (1991).