Kobayashi Masato 小林正人

… Alternative Names

KOBAYASHI Masato 小林正人

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Researcher Number	40514469
Other IDs	https://orcid.org/0000-0002-4001-3581
Affiliation (Current)	2024: 北海道大学, 理学研究院, 准教授
Affiliation (based on the past Project Information) *help	2020 – 2024: 北海道大学, 理学研究院, 准教授 2017 – 2019: 北海道大学, 理学研究院, 講師 2015 – 2016: 北海道大学, 理学研究院, 助教 2013 – 2014: 北海道大学, 理学(系)研究科(研究院), 助教 2012: 早稲田大学, 高等研究所, 助教 2009 – 2011: 早稲田大学, 理工学術院, 講師
Review Section/Research Field	Principal Investigator Physical chemistry / Transformative Research Areas, Section (II) / Basic Section 32010:Fundamental physical chemistry-related / Science and Engineering Except Principal Investigator Basic Section 33020:Synthetic organic chemistry-related / Basic Section 61030:Intelligent informatics-related / Science and Engineering
Keywords	Principal Investigator 量子化学 / 理論化学 / 大規模系計算 / 静的電子相関 / 化学物理 / 結晶構造 / 分子動力学 / 反応経路自動探索 / データベース / 準安定結晶構造 … More / 大規模計算 / 超秩序構造 / エネルギー勾配法 / Hartree-Fock-Bogoliubov法 / 分割統治法 / 電子相関 / 同種核置換反転異性体 / グラフ解析 / ポテンシャルエネルギー曲面 / パーシステント・ホモロジー / 計算化学 / 周期境界条件計算 / 位相的データ解析 / 励起状態 / 電子状態理論 / 複雑電子状態系 / 正準基底 / 遷移状態計算 / エネルギー勾配 / 遷移状態 / 励起状態計算 / 高配位典型元素化合物 / 強相関電子系 / 環境効果 / 分散力 / 大規模量子化学計算 / 中間ジラジカル性 / 理論化学計算 / 分子構造最適化 / 有限温度MP2 / 有限温度MP2法 / ビラジカル / 開殻系 / 摂動論 / MP-MCPT法 / APSG法 / 励起状態理論 / 抗ウィルス薬 / 計算物理 / 二電子波動関数 / ナノ材料 … More Except Principal Investigator 機械学習 / 自動有機合成 / 自動分析 / 自動スペクトル解析 / 強化学習 / 量子化学計算 / 計算化学 / 情報化学 / ロボット合成 / 自動合成 / 中距離構造秩序 / 大規模系計算 / 量子化学 / 中距離秩序 / ガラス / NOMO法 / 電子状態理論計算 / AIMD法 / 量子ダイナミックス / 高精度化 / 高速化 / 量子効果 / 核・電子軌道理論 / 凍結軌道解析 / 局所応答分散力法 / エネルギー密度解析 / 分割統治電子相関法 / 非経験的分子動力学法 / 電子軌道理論 / 核 Less

Theoretical study of hyperordered structures based on large-scale quantum molecular dynamics calculations and metastable crystal structure explorationPrincipal Investigator
- Principal Investigator
  
  小林正人
- Project Period (FY)
  2023 – 2024
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Hokkaido University
Feature extraction of reaction route map by topological data analysis and its application to reactivity comparison, classification, and predictionPrincipal Investigator
- Principal Investigator
  
  小林正人
- Project Period (FY)
  2023 – 2025
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Hokkaido University
Elucidation of synergistic effects and dynamic properties of hyper-ordered structures using large-scale quantum chemical calculations and crystal structure databasePrincipal Investigator
- Principal Investigator
  
  小林正人
- Project Period (FY)
  2021 – 2022
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (II)
- Research Institution
  Hokkaido University
Acceleration of the Development of Organic Reactions Based on the Fusion of Automatic Synthesis Robots and Information Science
- Principal Investigator
  
  長田裕也
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 33020:Synthetic organic chemistry-related
- Research Institution
  Hokkaido University
High-order many body correlation analysis of network forming glass based on comprehensive integration of experimental, theoretical and data sciences
- Principal Investigator
  
  Shiga Motoki
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 61030:Intelligent informatics-related
- Research Institution
  Tohoku University
  Gifu University
Establishing transition-state and excited-state calculation methods for large complicated electronic structure systems and their application to biomolecular reactionsPrincipal Investigator
- Principal Investigator
  
  Kobayashi Masato
- Project Period (FY)
  2017 – 2020
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
感応性化学種が持つ中間的な電子構造とその反応に関する理論的研究Principal Investigator
- Principal Investigator
  
  小林正人
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Hokkaido University
Development and application of black-box quantum chemical theory for large strongly correlated systemsPrincipal Investigator
- Principal Investigator
  
  Kobayashi Masato
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Hokkaido University
Development of the geminal-based quantum chemical theory and its application to nanomagnetic devicesPrincipal Investigator
- Principal Investigator
  
  KOBAYASHI Masato
- Project Period (FY)
  2010 – 2012
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
Development of accelerated quantum dynamics theory
- Principal Investigator
  
  NAKAI Hiromi
- Project Period (FY)
  2006 – 2009
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Review Section
  
  Science and Engineering
- Research Institution
  Waseda University

[Book] Linear-Scaling Techniques in Computational Chemistry and Physics : Methods and Applications2010
- Author(s)
  M.Kobayashi, H.Nakai(分担執筆)
- Publisher
  Springer(in press)
- Data Source
  KAKENHI-PROJECT-18066016
[Book] 化学の領域を広げる巨大分子の電子状態計算 (化学, 64 (1),38?42)2009
- Author(s)
  小林正人,中井浩巳
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] ポテンシャルエネルギー曲面の新記述子：反応経路地図のパーシステント・ホモロジー2024
- Author(s)
  村山武来, 小林正人, 青木雅允, 石橋卓, 齋藤琢弥, 中村壮伸, 寺本央, 武次徹也
- Journal Title
  
  Journal of Computer Chemistry, Japan
  
  Volume: -
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K26608
[Journal Article] An Encompassed Representation of Timescale Hierarchies in First-order Reaction Network2024
- Author(s)
  Yutaka Nagahata, Masato Kobayashi, Mikito Toda, Satoshi Maeda, Tetsuya Taketsugu, Tamiki Komatsuzaki
- Journal Title
  
  Proceedings of the National Academy of Sciences
  
  Volume: -
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23K26608
[Journal Article] Divide-and-Conquer Linear-Scaling Quantum Chemical Computations2023
- Author(s)
  H. Nakai, M. Kobayashi, T. Yoshikawa, J. Seino, Y. Ikabata, Y. Nishimura
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 127 Issue: 3 Pages: 589-618
- DOI
  10.1021/acs.jpca.2c06965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04998, KAKENHI-PROJECT-21K05002, KAKENHI-PUBLICLY-21H05544, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H04241
[Journal Article] Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology2023
- Author(s)
  Murayama Burai、Kobayashi Masato、Aoki Masamitsu、Ishibashi Suguru、Saito Takuya、Nakamura Takenobu、Teramoto Hiroshi、Taketsugu Tetsuya
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 19 Issue: 15 Pages: 5007-5023
- DOI
  10.1021/acs.jctc.2c01204
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-23H04093, KAKENHI-PROJECT-23K26608
[Journal Article] Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group2023
- Author(s)
  Teramoto Hiroshi、Saito Takuya、Aoki Masamitsu、Murayama Burai、Kobayashi Masato、Nakamura Takenobu、Taketsugu Tetsuya
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 19 Issue: 17 Pages: 5886-5896
- DOI
  10.1021/acs.jctc.3c00500
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-23H04093, KAKENHI-PROJECT-23K26608
[Journal Article] 分割統治量子化学計算におけるバッファ領域決定の自動化2021
- Author(s)
  小林正人, 藤森俊和, 武次徹也
- Journal Title
  
  Journal of Computer Chemistry, Japan
  
  Volume: -
- NAID
  130008088420
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17K05738
[Journal Article] Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Moller-Plesset perturbation theory2021
- Author(s)
  Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 42 Issue: 9 Pages: 620-629
- DOI
  10.1002/jcc.26486
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17K05738
[Journal Article] Surface Adsorption Model Calculation Database and Its Application to Activity Prediction of Heterogeneous Catalysts2019
- Author(s)
  Masato Kobayashi, Haruka Onoda, Yusuke Kuroda, Tetsuya Taketsugu
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 18 Issue: 5 Pages: 251-253
- DOI
  10.2477/jccj.2019-0053
- NAID
  130007822900
- ISSN
  1347-1767, 1347-3824
- Language
  English
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-17K05738
[Journal Article] Dispersion Interaction and Crystal Packing Realize an Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives2019
- Author(s)
  Kuroda Yusuke、Kobayashi Masato、Taketsugu Tetsuya
- Journal Title
  
  Chemistry Letters
  
  Volume: 48 Issue: 2 Pages: 137-139
- DOI
  10.1246/cl.180864
- NAID
  130007590599
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05738
[Journal Article] Automated error control in divide-and-conquer self-consistent field calculations2018
- Author(s)
  Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 39 Issue: 15 Pages: 909-916
- DOI
  10.1002/jcc.25174
- NAID
  120006636164
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-17K05738
[Journal Article] Three Pillars for Realizing Quantum Mechanical Molecular Dynamics Simulations of Huge Systems: Divide-and-Conquer, Density Functional Tight-Binding, and Massively Parallel Computation2016
- Author(s)
  H. Nishizawa, Y. Nishimura, M. Kobayashi, S. Irle, H. Nakai
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 37 Issue: 21 Pages: 1983-1992
- DOI
  10.1002/jcc.24419
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-16J05827, KAKENHI-PROJECT-15K13629
[Journal Article] Mechanisms of Ligand Exchange and Ligand Coupling Reactions of Sb and Te Compounds2016
- Author(s)
  小林正人, 黒田悠介, 秋葉欣哉, 武次徹也
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 14 Issue: 6 Pages: 199-200
- DOI
  10.2477/jccj.2015-0058
- NAID
  130005122726
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-25810011
[Journal Article] Coordination Phenomena of Alkali Metal, Alkaline Earth Metal, and Indium Ions with the 1,3,6-Naphthalenetrisulfonate Ion in Protic and Aprotic Solvents2016
- Author(s)
  X. Chen, M. Hojo, Z. Chen, M. Kobayashi
- Journal Title
  
  J. Mol. Liq.
  
  Volume: 214 Pages: 369-377
- DOI
  10.1016/j.molliq.2015.11.040
- NAID
  120006382273
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-25810011
[Journal Article] Spin-orbit coupling effects on low-lying electronic states of PtCN/PtNC and PdCN/PdNC2016
- Author(s)
  Y. Ono, Y. Kondo, M. Kobayashi, T. Taketsugu
- Journal Title
  
  Chem. Lett.
  
  Volume: 45 Issue: 4 Pages: 478-480
- DOI
  10.1246/cl.151210
- NAID
  130005143999
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-25810011, KAKENHI-PROJECT-26288001
[Journal Article] Divide-and-Conquer Hartree-Fock-Bogoliubov Method and Its Application to Conjugated Diradical Systems2016
- Author(s)
  M. Kobayashi, T. Taketsugu
- Journal Title
  
  Chem. Lett.
  
  Volume: 45 Issue: 11 Pages: 1268-1270
- DOI
  10.1246/cl.160699
- NAID
  130005509531
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Journal Article] Theoretical Study on the Ligand Coupling Reaction of Hypervalent Pentacoordinate Antimony Compounds2015
- Author(s)
  M. Kobayashi, Y. Kuroda, K.-y. Akiba, T. Taketsugu
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 88 Issue: 11 Pages: 1584-1590
- DOI
  10.1246/bcsj.20150231
- NAID
  130005108568
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-25810011
[Journal Article] Second-Order Moller-Plesset Perturbation (MP2) Theory at Finite Temperature: Relation with Surjan's Density Matrix MP2 and Its Application to Linear-Scaling Divide-and-Conquer Method2015
- Author(s)
  M. Kobayashi, T. Taketsugu
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 134 Issue: 9 Pages: 107-107
- DOI
  10.1007/s00214-015-1710-y
- NAID
  120005828498
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-25810011
[Journal Article] Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C3v Geometrical Structures2015
- Author(s)
  K. Yanagisawa, T. Nakanishi, Y. Kitagawa, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, Y. Hasegawa
- Journal Title
  
  Eur. J. Inorg. Chem.
  
  Volume: 2015 Issue: 28 Pages: 4769-4774
- DOI
  10.1002/ejic.201500820
- NAID
  120005906890
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-15H00908, KAKENHI-PROJECT-25810011
[Journal Article] Gradient of Molecular Hartree-Fock-Bogoliubov Energy with a Linear Combination of Atomic Orbital Quasiparticle Wave Functions2014
- Author(s)
  M. Kobayashi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 140 Issue: 8
- DOI
  10.1063/1.4866796
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25810011
[Journal Article] Specific Coordination Phenomena of Alkaline Earth Metal Ions with Aromatic Sulfonate Ions in Alcohols and Binary Solvents of Acetonitrile-Alcohols2014
- Author(s)
  X. Chen, K. Ayabe, M. Hojo, Z. Chen, M. Kobayashi
- Journal Title
  
  J. Mol. Liq.
  
  Volume: 199 Pages: 445-453
- DOI
  10.1016/j.molliq.2014.08.005
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-25810011
[Journal Article] Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method2013
- Author(s)
  M. Tarumi, M. Kobayashi1, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(3) Issue: 3 Pages: 239-244
- DOI
  10.1002/qua.24045
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] An analytical energy gradient method for divide-and-conquer second-order Moller-Plesset perturbation theory2013
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 138(4) Issue: 4 Pages: 44102-44102
- DOI
  10.1063/1.4776228
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Divide-and-conquer-based symmetry adapted cluster method : synergistic effect of subsystem fragmentation and configuration selection2013
- Author(s)
  T. Yoshikawa, M. Kobayashi1, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(3) Issue: 3 Pages: 218-223
- DOI
  10.1002/qua.24093
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Novel approach to excited-state calculations of large molecules based on divide-and-conquer method : Application to photoactive yellow protein2013
- Author(s)
  Takeshi Yoshikawa, Masato Kobayashi, Atsuhiko Fujii, and Hiromi Nakai
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 117 Issue: 18 Pages: 5565-5573
- DOI
  10.1021/jp401819d
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-13J05320, KAKENHI-PROJECT-22750016, KAKENHI-PROJECT-25810011
[Journal Article] Divide-and-conquer electronic-structure study on the mechanism of the West Nile Virus NS3 protease inhibitor2013
- Author(s)
  P. Saparpakorn, M. Kobayashi, H. Naka
- Journal Title
  
  Bull. Chem. Soc. Jpn.
  
  Volume: 86(1) Issue: 1 Pages: 67-74
- DOI
  10.1246/bcsj.20120165
- NAID
  130004153134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Divide-and-conquer based quantum chemical study for interaction between HIV-1 reverse transcriptase and MK-4965 inhibitor2013
- Author(s)
  P. Saparpakorn, M. Kobayashi1, S. Hannongbua, H. Nakai
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(4) Issue: 4 Pages: 510-517
- DOI
  10.1002/qua.24164
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Dynamic hyperpolarizability calculations of large systems : the linear-scaling divide-and-conquer approach2012
- Author(s)
  M. Kobayashi, T. Touma, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 136(8) Issue: 8 Pages: 84108-84108
- DOI
  10.1063/1.3687341
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] 化学原理の発見：縮重系励起の対称則2012
- Author(s)
  H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 11 Issue: 21 Pages: 1-12
- DOI
  10.1039/c2cp40153c
- NAID
  130001908180
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Generalized Moller-Plesset multi-configuration perturbation theory applied to open-shell antisymmetric product of strongly orthogonal geminals reference wavefunction2012
- Author(s)
  M. Tarumi, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Theory Comp.
  
  Volume: 8(11) Issue: 11 Pages: 4330-4335
- DOI
  10.1021/ct300789a
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method2011
- Author(s)
  T. Touma, M. Kobayashi, H. Nakai
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 130(4-6) Issue: 4-6 Pages: 701-709
- DOI
  10.1007/s00214-011-0964-2
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Linear-scaling electronic-structure computation program based on divide-and-conquer method2011
- Author(s)
  H.Nakai, M.Kobayashi
- Journal Title
  
  Procedia Computer Science (ICCS2011)
  
  Volume: 4 Pages: 1145-1150
- DOI
  10.1016/j.procs.2011.04.122
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach : exact formula and its approximate treatment2011
- Author(s)
  M. Kobayashi, T. Kunisada, T. Akama, D. Sakura, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 134(3) Issue: 3 Pages: 34105-34105
- DOI
  10.1063/1.3524337
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Two-Level Hierarchical Parallelization of Second-Order Moller-Plesset Perturbation Calculations in Divide-and-Conquer Method2011
- Author(s)
  M.Katouda, M.Kobayashi, H.Nakai, S.Nagase
- Journal Title
  
  J.Compt.Chem.
  
  Volume: 32 Issue: 13 Pages: 2756-2764
- DOI
  10.1002/jcc.21855
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22000009, KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Linear-scaling divide-and-conquer second-order Moller-Plesset perturbation calculation for open-shell systems : implementation and application2011
- Author(s)
  T. Yoshikawa, M. Kobayashi, H. Nakai
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 130(2-3) Issue: 2-3 Pages: 411-417
- DOI
  10.1007/s00214-011-1008-7
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Reconsidering an Analytical Gradient Expression within a Divide-and-Conquer Self-Consistent Field Approach : Exact Formula and Its Approximate Treatment2011
- Author(s)
  M.Kobayashi, T.Kunisada, T.Akama, D.Sakura, H.Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750016
[Journal Article] ナノ科学のための分割統治量子化学計算法2011
- Author(s)
  小林正人, 中井浩巳
- Journal Title
  
  ナノ学会会報
  
  Volume: 9(in press)
- Data Source
  KAKENHI-PROJECT-22750016
[Journal Article] Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method2010
- Author(s)
  T.Touma, M.Kobayashi, H.Nakai
- Journal Title
  
  Chem.Phys.Lett. 485
  
  Pages: 247-252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Generalized Moller-Plesset partitioning in multiconfiguration perturbation theory2010
- Author(s)
  M. Kobayashi, A. Szabados, H. Nakai, P. Surjan
- Journal Title
  
  J. Chem. Theory Comp.
  
  Volume: 6(7) Issue: 7 Pages: 2024-2033
- DOI
  10.1021/ct1001939
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Divide-and-Conquer Self-Consistent Field Calculation for Open-Shell Systems : Implementation and Application2010
- Author(s)
  M.Kobayashi, T.Yoshikawa, H.Nakai
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 500 Pages: 172-177
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750016
[Journal Article] Divide-and-conquer self-consistent field calculation for open-shell systems : implementation and application2010
- Author(s)
  M. Kobayashi, T. Yoshikawa, H. Nakai
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 500(1-3) Issue: 1-3 Pages: 172-177
- DOI
  10.1016/j.cplett.2010.10.005
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22655008, KAKENHI-PROJECT-22750016
[Journal Article] Generalized Moller-Plesset Partitioning in Multiconfiguration Perturbation Theory2010
- Author(s)
  M.Kobayashi, A.Szabados, H.Nakai, P.R.Surjan
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 6 Pages: 2024-2033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22750016
[Journal Article] Time-dependent Hartree-Fock frequencydependent polarizability calculation applied to divide-and-conquer electronic structure method2010
- Author(s)
  T. Touma, M. Kobayashi, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 485(1-3)
  
  Pages: 247-252
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer electronic structure code to GAMESS program package2009
- Author(s)
  M. Kobayashi, T. Akama, H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn. 8(1)
  
  Pages: 1-12
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory2009
- Author(s)
  M.Kobayashi, H.Nakai
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 2227-2237
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory2009
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem 109
  
  Pages: 2227-2237
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Electronic temperature in divide-and-conquer electronic siructure calculation revisited : Assessment and improvement of self-consistent field convergence2009
- Author(s)
  T.Akama, M.Kobayashi, H.Nakai
- Journal Title
  
  Int.J.Quant.Chem. 109
  
  Pages: 2706-2713
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations2009
- Author(s)
  M.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Phys. 131
  
  Pages: 1141081-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Electronic Temperature in Divide-and-Conquer Electronic Structure Calculation Revisited : Assessment and Improvement of Self-Consistent Field Convergence2009
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (hinokitiol), and protonated 4-isopropyltropolone in acetonitrile2009
- Author(s)
  M.Hojo, T.Ueda, M.Ike, K.Okamura, T.Sugiyama, M.Kobayashi, H.Nakai
- Journal Title
  
  J.Chem.Eng.Data (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory2009
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 109(10)
  
  Pages: 2227-2237
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Electronic temperature in divide-andconquer electronic structure calculation revisited: Assessment and improvement of self-consistent field convergence2009
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  Int. J. Quant. Chem. 109(12)
  
  Pages: 2706-2713
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer (DC) electronic structure code to GAMESS program package2009
- Author(s)
  M. Kobayashi, T. Akama, H. Nakai
- Journal Title
  
  J. Comput. Chem. Jpn. 8
  
  Pages: 1-12
- NAID
  10028164270
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations2009
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 131(11)
  
  Pages: 1141081-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of linear-scaling divide-andconquer- based correlation method to coupled cluster theory with singles and doubles excitations2008
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 129(4)
  
  Pages: 441031-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory2008
- Author(s)
  T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Comput. Chem. 29
  
  Pages: 2311-2316
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory2008
- Author(s)
  T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, H. Nakai
- Journal Title
  
  J. Comput. Chem. 29(14)
  
  Pages: 2311-2316
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations2008
- Author(s)
  M. Kobayashi, H. Nakai
- Journal Title
  
  J. Chem. Phys. 129
  
  Pages: 0441031-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] UV-visble, and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile2008
- Author(s)
  M. Hojo, T. Ueda, M. Ike, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Mol. Liquids 145
  
  Pages: 152-157
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM2007
- Author(s)
  K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, H. Nakai
- Journal Title
  
  Chem. Phys. Lett. 433(4-6)
  
  Pages: 409-415
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] plus molecular orbital theory with generator coordinate method : TRF-NOMO/GCM2007
- Author(s)
  K.Sodeyama, H.Nishizawa, M.Hoshino, M.Kobayashi, H.Nakai
- Journal Title
  
  Chem. Phys. Lett. 433(4-6)
  
  Pages: 409-415
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007
- Author(s)
  M. Kobayashi, Y. Imamura, H. Nakai
- Journal Title
  
  J. Chem. Phys. 127
  
  Pages: 0741031-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] between lithium ions and the anion from tropolone or 4-isopropyltropolone (hinokitiol)2007
- Author(s)
  M.Hojo, T.Ueda, T.Inoue, M.Ike, M.Kobayashi, H.Nakai
- Journal Title
  
  J. Phys. Chem. B. 111(7)
  
  Pages: 1759-1768
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer method including Hartree-Fock exchange interaction2007
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Comput. Chem. 28
  
  Pages: 2003-2012
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007
- Author(s)
  M. Kobayashi, Y. Imamura, H. Nakai
- Journal Title
  
  J. Chem. Phys. 127(7)
  
  Pages: 741031-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?2007
- Author(s)
  T. Akama, A. Fujii, M. Kobayashi, H. Nakai
- Journal Title
  
  Mol. Phys. 105
  
  Pages: 2799-2804
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?2007
- Author(s)
  T. Akama, A. Fujii, M. Kobayashi, H. Nakai
- Journal Title
  
  Mol. Phys. 19-22
  
  Pages: 2799-2804
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method2007
- Author(s)
  M. Kobayashi, Y. Imamura, and H. Nakai
- Journal Title
  
  J. Chem. Phys. 127(7)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Implementation of divide-and-conquer method including Hartree-Fock exchange interaction2007
- Author(s)
  T. Akama, M. Kobayashi, H. Nakai
- Journal Title
  
  J. Comput. Chem. 28(12)
  
  Pages: 2003-2012
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix2006
- Author(s)
  M. Kobayashi, T. Akama, H. Nakai
- Journal Title
  
  J. Chem. Phys. 125(20)
  
  Pages: 2041061-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18066016
[Journal Article] Second-order Moller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix2006
- Author(s)
  M.Kobayashi, T.Akama, H.Nakai
- Journal Title
  
  J. Chem. Phys. 125(20)
  
  Pages: 2041061-9
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 周期境界条件を考慮したab initio分割統治（DC）法の開発2024
- Author(s)
  小川絃・西田叡倫・赤間知子・小林正人・武次徹也
- Organizer
  日本化学会第104春季年会
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] 大規模/ハイスループット量子化学計算とそのデータ解析:触媒への応用を主題として2024
- Author(s)
  小林正人
- Organizer
  長崎大学化学・物質工学セミナー第740回例会
- Invited
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] DC-xTB-MDプログラムの開発と大規模周期系の量子分子動力学計算2023
- Author(s)
  藤原孝太郎・西田叡倫・小林正人・武次徹也
- Organizer
  日本コンピュータ化学会2023秋季年会
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology2023
- Author(s)
  B. Murayama, M. Kobayashi, M. Aoki, S. Ishibashi, T. Saito, T. Nakamura, H. Teramoto, and T. Taketsugu
- Organizer
  5th Conference of Theory and Applications of Computational Chemistry (TACC2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K26608
[Presentation] ハイスループット計算化学を活用した表面・触媒の解析と予測2023
- Author(s)
  小林正人
- Organizer
  2023年度触媒学会「水素の製造と利用に関するシンポジウム」
- Invited
- Data Source
  KAKENHI-PROJECT-23K26608
[Presentation] PESの新たな記述子の創出：反応経路地図とパーシステント・ホモロジーを利用したアプローチ2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・中村壮伸・寺本央・武次徹也
- Organizer
  日本コンピュータ化学会2023秋季年会
- Data Source
  KAKENHI-PROJECT-23K26608
[Presentation] パーシステント・ホモロジーを用いた反応経路地図からの記述子の創出2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・寺本央・中村壮伸・武次徹也
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] PESの新たな記述子の創出：反応経路地図とパーシステント・ホモロジーを利用したアプローチ2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・中村壮伸・寺本央・武次徹也
- Organizer
  日本コンピュータ化学会2023秋季年会
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology2023
- Author(s)
  B. Murayama, M. Kobayashi, M. Aoki, S. Ishibashi, T. Saito, T. Nakamura, H. Teramoto, and T. Taketsugu
- Organizer
  5th Conference of Theory and Applications of Computational Chemistry (TACC2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] Ab initio分割統治（DC）計算の周期系への拡張2023
- Author(s)
  小川絃・西田叡倫・赤間知子・小林正人・武次徹也
- Organizer
  化学系学協会北海道支部2024年冬季研究発表会
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] Toward large-scale quantum chemical calculations with annealers: Divide-and-conquer (DC) and annealing + Bayesian-optimization configuration interaction (ABCI) methods2023
- Author(s)
  M. Kobayashi
- Organizer
  10th conference of the Asia Pacific Association of Theoretical and Computational Chemistry (APATCC-10)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] アモルファスに対する複合的ドーピングの機能解明に向けた汎用的な超大規模計算手法の開発2023
- Author(s)
  西田叡倫・藤原孝太郎・小林正人・武次徹也
- Organizer
  第13回CSJ化学フェスタ2023
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] パーシステント・ホモロジーを用いた反応経路地図からの記述子の創出2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・寺本央・中村壮伸・武次徹也
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PROJECT-23K26608
[Presentation] Reproducing Reaction Route Map on the Shape Space from Its Quotient by Complete Nuclear Permutation-Inversion Group2023
- Author(s)
  H. Teramoto, T. Saito, M. Aoki, B. Murayama, M. Kobayashi, T. Nakamura, and T. Taketsugu
- Organizer
  5th Conference of Theory and Applications of Computational Chemistry (TACC2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23K26608
[Presentation] DC-xTB-MD法: 複合欠陥を含む超大規模系の量子分子動力学計算手法の開発2023
- Author(s)
  藤原孝太郎, 西田叡倫, 小林正人, 武次徹也
- Organizer
  化学系学協会北海道支部2023年冬季研究発表会
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] ハイスループット計算化学を活用した表面・触媒の解析と予測2023
- Author(s)
  小林正人
- Organizer
  2023年度触媒学会「水素の製造と利用に関するシンポジウム」
- Invited
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] DC-xTB-MD法: 複合欠陥を含む超大規模系の量子分子動力学計算手法の開発2023
- Author(s)
  藤原孝太郎・西田叡倫・小林正人・武次徹也
- Organizer
  化学系学協会北海道支部2023年冬季研究発表会
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] Toward large-scale quantum chemical calculations with annealers: Divide-and-conquer (DC) and annealing + Bayesian-optimization configuration interaction (ABCI) methods2023
- Author(s)
  M. Kobayashi
- Organizer
  10th conference of the Asia Pacific Association of Theoretical and Computational Chemistry (APATCC-10)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 反応経路地図とパーシステントホモロジーの融合によるエネルギー地形の記述子の開拓2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・寺本央・中村壮伸・武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2023」
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] 反応経路地図とパーシステント・ホモロジーを利用したポテンシャルエネルギー曲面についての記述子の創出2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・中村壮伸・寺本央・武次徹也
- Organizer
  分子科学討論会2023大阪
- Data Source
  KAKENHI-PROJECT-23K26608
[Presentation] DC-xTB-MD法: 複合欠陥を含む超大規模系のための汎用的な量子化学計算手法の開発2023
- Author(s)
  西田叡倫・藤原孝太郎・小林正人・武次徹也
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] 反応経路地図とパーシステント・ホモロジーを利用したポテンシャルエネルギー曲面についての記述子の創出2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・中村壮伸・寺本央・武次徹也
- Organizer
  分子科学討論会2023大阪
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] Reproducing Reaction Route Map on the Shape Space from Its Quotient by Complete Nuclear Permutation-Inversion Group2023
- Author(s)
  H. Teramoto, T. Saito, M. Aoki, B. Murayama, M. Kobayashi, T. Nakamura, and T. Taketsugu
- Organizer
  5th Conference of Theory and Applications of Computational Chemistry (TACC2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-23H04093
[Presentation] Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology2023
- Author(s)
  B. Murayama, M. Kobayashi, M. Aoki, S. Ishibashi, T. Saito, T. Nakamura, H. Teramoto, and T. Taketsugu
- Organizer
  10th conference of the Asia Pacific Association of Theoretical and Computational Chemistry (APATCC-10)
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 反応経路地図とパーシステントホモロジーの融合によるエネルギー地形の記述子の開拓2023
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・寺本央・中村壮伸・武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2023」
- Data Source
  KAKENHI-PROJECT-23K26608
[Presentation] Large-scale quantum chemical calculations based on divide-and-conquer (DC) method: Recent developments and future prospects2022
- Author(s)
  M. Kobayashi
- Organizer
  T2CoMSA monthly talk
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] Weight Rank Clique Filtrationを用いたパーシステント・ホモロジーによる実在分子の反応経路地図の可視化2022
- Author(s)
  村山武来・小林正人・青木雅允・石橋卓・齋藤琢弥・中村壮伸・寺本央・武次徹也
- Organizer
  分子科学討論会2022横浜
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] DC-xTB法: 複合欠陥を含む超大規模系の量子化学計算手法の開発2022
- Author(s)
  藤原孝太郎・西田叡倫・小林正人・武次徹也
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 反応経路に基づくフミン生成反応の計算化学的研究2022
- Author(s)
  田代啓介・小林正人・中島清隆・武次徹也
- Organizer
  分子科学討論会2022横浜
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 準安定結晶構造探索とパーシステント・ホモロジー解析によるアモルファス構造と結晶構造の橋渡し2022
- Author(s)
  小林正人・宮越洸二・斉田謙一郎・小野寺陽平・志賀元紀・小原真司・武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2022」
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 大規模量子化学計算法divide-and-conquer法の現在と展望2022
- Author(s)
  小林正人
- Organizer
  日本コンピュータ化学会 20周年記念シンポジウム
- Invited
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 大規模量子化学計算法divide-and-conquer法の現在と展望2022
- Author(s)
  小林正人
- Organizer
  2022年度第1回計算科学フォーラム
- Invited
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] 大規模量子化学計算法divide-and-conquer法の現在と展望2022
- Author(s)
  小林正人
- Organizer
  2022年度第1回計算科学フォーラム
- Invited
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 準安定結晶構造探索とパーシステント・ホモロジー解析によるアモルファス構造と結晶構造の橋渡し2022
- Author(s)
  小林正人, 宮越洸二, 斉田謙一郎, 小野寺陽平, 志賀元紀, 小原真司, 武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2022」
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] DC-xTB法: 複合欠陥を含む超大規模系の量子化学計算手法の開発2022
- Author(s)
  藤原孝太郎, 西田叡倫, 小林正人, 武次徹也
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] 量子化学計算: 大規模系への展開とこれから2022
- Author(s)
  小林正人
- Organizer
  日本コンピュータ化学会 20周年記念シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] バイオマス由来HMFのフミン化とアセタール保護によるその抑制に関する計算化学的研究2022
- Author(s)
  田代啓介・小林正人・中島清隆・武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2022」
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] Large-scale quantum chemical calculations based on divide-and-conquer (DC) method: Recent developments and future prospects2022
- Author(s)
  M. Kobayashi
- Organizer
  T2CoMSA monthly talk
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] 重み付きグラフに対するパーシステント・ホモロジー解析と化学反応経路地図への応用2022
- Author(s)
  小林正人・青木雅允・村山武来・石橋卓・齋藤琢弥・中村壮伸・寺本央・武次徹也
- Organizer
  TDA-MI Workshop 2022
- Invited
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] パーシステンス・ダイヤグラムを用いた準安定結晶とガラスの「穴」の比較2021
- Author(s)
  宮越洸二, 小林正人, 斉田謙一郎, 小野寺陽平, 志賀元紀, 小原真司, 武次徹也
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] Automatic fragmentation in the divide and conquer quantum chemical calculations with the energy error estimation2021
- Author(s)
  Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 量子化学計算×インフォマティクスによる触媒・表面吸着系の解析2021
- Author(s)
  小林正人
- Organizer
  岐阜大学人工知能センター講演会
- Invited
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 量子化学計算とデータ科学の併用による触媒・表面吸着系の解析と予測2021
- Author(s)
  小林正人
- Organizer
  計算科学研究センターワークショップ2021
- Invited
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] ヒドロキシメチルフルフラールからのフミン生成に対する反応経路解析2021
- Author(s)
  田代啓介・小林正人・中島清隆・武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2021」
- Data Source
  KAKENHI-PUBLICLY-21H05544
[Presentation] Automated Reaction Path Search and Informatics2021
- Author(s)
  Masato Kobayashi
- Organizer
  EU-Japan Workshop on HPC-Based Material Sciences
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] SiO2結晶のパーシステント・ホモロジー・データベース - ガラス構造との比較2021
- Author(s)
  宮越洸二, 小林正人, 斉田謙一郎, 小野寺陽平, 志賀元紀, 小原真司, 武次徹也
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-20H04241
[Presentation] Data Scientific Analysis of Quantum Chemical Calculation Results for Surface Adsorption Systems and Its Application to Catalysis2020
- Author(s)
  Masato Kobayashi
- Organizer
  第36回計算機マテリアルズデザインワークショップ(36th CMD Workshop)
- Invited
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 高精度励起状態計算のためのRT-TDHFB法の開発2020
- Author(s)
  西田叡倫・赤間知子・小林正人・武次徹也
- Organizer
  化学系学協会北海道支部2020年冬季研究発表会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 準粒子表現により擬縮退系の励起状態計算を可能にするTDHFB法の開発2020
- Author(s)
  西田叡倫、赤間知子、小林正人、武次徹也
- Organizer
  分子科学会オンライン討論会2020
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 分割統治エネルギー勾配計算に対するバッファ領域自動制御法の開発2019
- Author(s)
  藤森俊和・小林正人・武次徹也
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Systematic Density-Functional Tight-Binding (DFTB) Molecular Dynamics (MD) Study on MgO-SiO2 Melts and the Structural Analysis with Persistent Homology2019
- Author(s)
  Masato Kobayashi, Koji Miyakoshi, Yohei Onodera, Shinji Kohara, Tetsuya Taketsugu
- Organizer
  14th International Conference on the Structure of Non-Crystalline Materials (NCM14)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Energy-based automatic fragmentation in the linear-scaling divide-and-conquer electron correlation calculations2019
- Author(s)
  Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
- Organizer
  Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Automatic Error Control and Static Electron Correlation Treatment in Divide-and-Conquer Method2019
- Author(s)
  Masato Kobayashi, Toshikazu Fujimori, Ryosuke Kodama, Tetsuya Taketsugu
- Organizer
  XV International Workshop on Quantum Reactive Scattering (QRS2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Surface model calculation database for predicting catalytic activity: An application to methane steam reforming2019
- Author(s)
  Masato Kobayashi
- Organizer
  Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] データ科学を利用した表面吸着系量子化学計算結果の解析と触媒への応用2019
- Author(s)
  小林正人
- Organizer
  「レア・イベントの計算科学」第3回ワークショップ
- Invited
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Automatic error control scheme for the divide-and-conquer electronic structure calculation2018
- Author(s)
  Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
- Organizer
  16th International Congress of Quantum Chemistry (ICQC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 分割統治型MP2計算における誤差自動制御スキームの開発2018
- Author(s)
  藤森俊和・小林正人・武次徹也
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Calculation, Analysis, and Prediction for Catalyst and Surface Adsorption Systems with Informatics Techniques and Automated Reaction Path Search2018
- Author(s)
  Masato Kobayashi
- Organizer
  2nd International Workshop on Phase Interfaces Science for Highly Efficient Energy Utilization
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 7配位希土類錯体の構造・発光に関する理論的研究2018
- Author(s)
  赤間知子・小林正人・柳澤慧・北川裕一・中西貴之・長谷川靖哉・武次徹也
- Organizer
  第30回配位化合物の光化学討論会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 分割統治電子相関計算に対する誤差の自動制御化2018
- Author(s)
  藤森俊和・小林正人・武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2018」
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 大規模系の量子化学計算とデータ科学を利用した量子化学計算結果の解析・触媒への応用2018
- Author(s)
  小林正人
- Organizer
  分子科学研究所講演会
- Invited
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 分割統治MP2計算における相関バッファ領域の自動決定2018
- Author(s)
  藤森俊和・小林正人・武次徹也
- Organizer
  第21回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 分割統治Hartree-Fock-Bogoliubovエネルギー勾配法の開発2017
- Author(s)
  小林正人・児玉良輔・武次徹也
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Theoretical Study on the Surrounding Effect and Elongation of the Ultralong C-C Single Bond2017
- Author(s)
  Y. Kuroda, M. Kobayashi, T. Taketsugu
- Organizer
  The 2nd International Symposium on Stimuli-responsive Chemical Species for the Creation of Functional Molecules
- Place of Presentation
  広島大学（広島県・東広島市）
- Year and Date
  2017-03-06
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] Theoretical study on analog of carbodicarbene: NBO and mechanism of addition reaction2017
- Author(s)
  Y. Kuroda, C.-P. Hsu, T.-G. Ong, M. Kobayashi, T. Taketsugu
- Organizer
  The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Quantum Chemical Methods for Large-Scale Stimuli-Responsive Chemical Species: Divide-and-Conuqer and Hartree-Fock-Bogoliubov Methods2017
- Author(s)
  M. Kobayashi, T. Fujimori, R. Kodama, T. Taketsugu
- Organizer
  The 2nd International Symposium on Stimuli-responsive Chemical Species for the Creation of Functional Molecules
- Place of Presentation
  広島大学（広島県・東広島市）
- Year and Date
  2017-03-06
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 分割統治法とHartree-Fock-Bogoliubov法を組み合わせた大規模強相関系電子状態計算手法の開発とグラフェンナノリボンへの適用2017
- Author(s)
  児玉良輔, 小林正人, 武次徹也
- Organizer
  日本化学会第97春季年会
- Place of Presentation
  慶應義塾大学（神奈川県・横浜市）
- Year and Date
  2017-03-16
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 分割統治(DC)法に基づいた大規模近似量子化学計算における誤差の自動制御化2017
- Author(s)
  藤森俊和, 小林正人, 武次徹也
- Organizer
  日本化学会第97春季年会
- Place of Presentation
  慶應義塾大学（神奈川県・横浜市）
- Year and Date
  2017-03-16
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] DSAP類縁体のC-C単結合長に関する理論的研究: 環境効果の検討2017
- Author(s)
  黒田悠介・小林正人・武次徹也
- Organizer
  第28回基礎有機化学討論会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] Automatic error control in the divide and conquer quantum chemical calculations2017
- Author(s)
  T. Fujimori, M. Kobayashi, T. Taketsugu
- Organizer
  CPMD2017 Workshop
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 分割統治SCF計算における誤差の自動制御手法の開発2017
- Author(s)
  藤森俊和・小林正人・武次徹也
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-17K05738
[Presentation] 分割統治(DC)法による大規模近似量子化学計算: 誤差の制御手法開発2016
- Author(s)
  藤森俊和, 小林正人, 武次徹也
- Organizer
  化学系学協会北海道支部2016年冬季研究発表会
- Place of Presentation
  北海道大学（北海道・札幌市）
- Year and Date
  2016-01-19
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] On the finite temperature MP2 and density matrix MP22016
- Author(s)
  M. Kobayashi
- Organizer
  2016 EMN Meeting on Computation and Theory
- Place of Presentation
  ラスベガス（米国）
- Year and Date
  2016-10-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Fragmentation-based approach to static electron correlation: Divide-and-conquer Hartree-Fock-Bogoliubov method2016
- Author(s)
  M. Kobayashi, T. Taketsugu
- Organizer
  The Ninth Congress of the International Society for Theoretical Chemical Physics
- Place of Presentation
  グランドフォークス（米国）
- Year and Date
  2016-07-17
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] 階層型バッファ領域を用いた分割統治(DC)法における誤差の自動制御2016
- Author(s)
  藤森俊和, 小林正人, 武次徹也
- Organizer
  第19回理論化学討論会
- Place of Presentation
  早稲田大学（東京都・新宿区）
- Year and Date
  2016-05-24
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 大規模系の量子化学計算と高次元データ抽出2016
- Author(s)
  小林正人
- Organizer
  分子技術イニシアティブセミナー「分子技術と理論計算・データ科学」
- Place of Presentation
  大阪大学（大阪府・豊中市）
- Year and Date
  2016-03-14
- Invited
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] 非常に長いC-C単結合を有する化合物における分散力及び環境効果2016
- Author(s)
  黒田悠介, 小林正人, 武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2016」
- Place of Presentation
  京都教育文化センター（京都府・京都市）
- Year and Date
  2016-09-12
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 非常に長いC-C単結合を有するDSAPの構造に対する分散力・環境の効果2016
- Author(s)
  黒田悠介, 小林正人, 武次徹也
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート（兵庫県・神戸市）
- Year and Date
  2016-09-14
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 分割統治Hartree-Fock-Bogoliubov法による大規模系の静的電子相関計算2016
- Author(s)
  小林正人, 武次徹也
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート（兵庫県・神戸市）
- Year and Date
  2016-09-14
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] Static and dynamical electron correlation calculations of large systems based on the divide-and-conquer method2016
- Author(s)
  M. Kobayashi
- Organizer
  EMN Meeting on Computation and Theory 2016
- Place of Presentation
  ラスベガス（米国）
- Year and Date
  2016-10-10
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 大規模量子化学計算を簡便化する自動制御型分割統治法の開発2016
- Author(s)
  藤森俊和, 小林正人, 武次徹也
- Organizer
  日本化学会北海道支部2016年夏季研究発表会
- Place of Presentation
  室蘭工業大学（北海道・室蘭市）
- Year and Date
  2016-07-23
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] Fragmentation-Based Approach to Static Electron Correlation: Divide-and-Conquer Hartree-Fock-Bogoliubov Method2016
- Author(s)
  M. Kobayashi, T. Taketsugu
- Organizer
  The 9th Congress of the International Society for Theoretical Chemical Physics (ISTCP9)
- Place of Presentation
  グランドフォークス（米国）
- Year and Date
  2016-07-18
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] MP2 theory at finite temperature: Relation with density matrix MP2 and its application to divide-and-conquer method2016
- Author(s)
  M. Kobayashi, T. Taketsugu
- Organizer
  The Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry
- Place of Presentation
  高雄（台湾）
- Year and Date
  2016-01-27
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] 大規模系の量子化学計算と高次元データ抽出2016
- Author(s)
  小林正人
- Organizer
  分子技術イニシアティブセミナー「分子技術と理論計算・データ科学」
- Place of Presentation
  大阪大学（大阪府・豊中市）
- Year and Date
  2016-03-14
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 階層型バッファ領域を用いた分割統治(DC)法における誤差の自動制御2016
- Author(s)
  藤森俊和, 小林正人, 武次徹也
- Organizer
  第19回理論化学討論会
- Place of Presentation
  早稲田大学（東京都・新宿区）
- Year and Date
  2016-05-23
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Theoretical Studies on the Stimuli-Responsive Chemical Species: Reaction of Hypervalent Sb Compounds and Structure of Ultralong C-C Bond2016
- Author(s)
  M. Kobayashi, Y. Kuroda, K.-y. Akiba, T. Taketsugu
- Organizer
  The 3rd International Symposium for Young Chemists on Stimuli-Responsive Chemical Species for the Creation of Functional Molecules
- Place of Presentation
  名古屋大学（愛知県・名古屋市）
- Year and Date
  2016-03-09
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 感応性化学種が持つ中間的な電子構造とその反応に関する理論的研究2016
- Author(s)
  小林正人
- Organizer
  新学術領域研究「感応性化学種が拓く新物質科学」第6回公開シンポジウム
- Place of Presentation
  広島大学（広島県・東広島市）
- Year and Date
  2016-05-20
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] Development of linear-scaling divide-and-conquer DFTB method: Massively parallel DC-DFTB calculations on the K computer2015
- Author(s)
  Y. Nishimura, H. Nishizawa, M. Kobayashi, S. Irle, H. Nakai
- Organizer
  Development of next generation accurate approximate DFTB methods
- Place of Presentation
  ベルリン（ドイツ）
- Year and Date
  2015-10-14
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Theoretical study on the ligand exchange and ligand coupling reactions of hypervalent Sb and Te compounds2015
- Author(s)
  M. Kobayashi, Y. Kuroda, K.-y. Akiba, T. Taketsugu
- Organizer
  2015 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  ホノルル（米国）
- Year and Date
  2015-12-16
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] Toward large-scale quantum chemical calculations with static and dynamical electron correlations2015
- Author(s)
  M. Kobayashi, T. Taketsugu
- Organizer
  2015 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  ホノルル（米国）
- Year and Date
  2015-12-17
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] 有限温度MP2法と密度行列Laplace MP2法: 関連性と分割統治(DC)計算への適用2015
- Author(s)
  小林正人, 武次徹也
- Organizer
  第18回理論化学討論会
- Place of Presentation
  大阪大学, 豊中市
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] 感応性化学種が持つ中間的な電子構造とその反応に関する理論的研究2015
- Author(s)
  小林正人
- Organizer
  新学術領域研究「感応性化学種が拓く新物質科学」第4回公開シンポジウム
- Place of Presentation
  京都大学（京都府・宇治市）
- Year and Date
  2015-05-22
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 5配位Sb化合物のリガンドカップリング反応経路2015
- Author(s)
  小林正人, 黒田悠介, 秋葉欣哉, 武次徹也
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2015」
- Place of Presentation
  きゅりあん（東京都・品川区）
- Year and Date
  2015-09-15
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] 有限温度MP2法と密度行列Laplace MP2法: 関連性と分割統治(DC)計算への適用2015
- Author(s)
  小林正人, 武次徹也
- Organizer
  第18回理論化学討論会
- Place of Presentation
  大阪大学（大阪府・豊中市）
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Finite-temperature MP2 and density-matrix Laplace MP2: The relation between them and their application to the divide-and-conquer method2015
- Author(s)
  M. Kobayashi, T. Taketsugu
- Organizer
  ICQC 2015 Satellite Symposium “Novel Computational Methods for Quantitative Electronic Structure Calculations”
- Place of Presentation
  理化学研究所計算科学研究機構（兵庫県・神戸市）
- Year and Date
  2015-06-18
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] ジェミナル理論およびHFB法を用いたビラジカル性分子の非線形光学応答計算2015
- Author(s)
  小林正人, 福田幸太郎, 中野雅由, 武次徹也
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学（東京都・目黒区）
- Year and Date
  2015-09-18
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] Recent advances in divide-and-conquer density-functional tight-binding molecular dynamics simulations2015
- Author(s)
  Y. Nishimura, H. Nishizawa, M. Kobayashi, S. Irle, H. Nakai
- Organizer
  ICQC 2015 Satellite Symposium “Novel Computational Methods for Quantitative Electronic Structure Calculations”
- Place of Presentation
  理化学研究所計算科学研究機構（兵庫県・神戸市）
- Year and Date
  2015-06-18
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] SbおよびTe化合物のリガンド交換・リガンドカップリング反応メカニズム2015
- Author(s)
  小林正人, 黒田悠介, 秋葉欣哉, 武次徹也
- Organizer
  日本コンピュータ化学会2015秋季年会
- Place of Presentation
  函館市まちづくりセンター（北海道・函館市）
- Year and Date
  2015-10-30
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] ジェミナル理論およびHFB法を用いたビラジカル性分子の非線形光学応答計算2015
- Author(s)
  小林正人, 福田幸太郎, 中野雅由, 武次徹也
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学（東京都・目黒区）
- Year and Date
  2015-09-18
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Divide-and-Conquer Method for Large-Scale Quantum Chemical Calculations2015
- Author(s)
  M. Kobayashi
- Organizer
  11th Nanjing University - Hokkaido University - NIMS/MANA Joint Symposium
- Place of Presentation
  南京（中国）
- Year and Date
  2015-10-16
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H00908
[Presentation] Development of a massive parallel code for quantum chemical molecular dynamics simulations: DC-DFTB-K program2015
- Author(s)
  Y. Nishimura, H. Nishizawa, M. Kobayashi, S. Irle, H. Nakai
- Organizer
  2015 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  ホノルル（米国）
- Year and Date
  2015-12-19
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Divide-and-Conquer Method for Large-Scale Quantum Chemical Calculations2015
- Author(s)
  M. Kobayashi
- Organizer
  11th Nanjing University - Hokkaido University - NIMS/MANA Joint Symposium
- Place of Presentation
  南京（中国）
- Year and Date
  2015-10-16
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] HFB法により静的電子相関を考慮した分子構造最適化計算2014
- Author(s)
  小林正人, 武次徹也
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学, 東広島市
- Year and Date
  2014-09-24
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Parallel implementation of divide-and-conquer quantum chemistry2014
- Author(s)
  M. Kobayashi
- Organizer
  4th International Workshop on Massively Parallel Programming Now in Quantum Chemistry and Physics
- Place of Presentation
  東京大学, 文京区
- Year and Date
  2014-11-23
- Invited
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Static Electron Correlations Described via Two-Electron Wave Functions2014
- Author(s)
  M. Kobayashi
- Organizer
  Collaborative Conference on Materials Research (CCMR) 2014
- Place of Presentation
  松島国際会議場, 韓国
- Year and Date
  2014-06-25
- Invited
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Geometry optimizations by the molecular Hartree-Fock-Bogoliubov (HFB) method2014
- Author(s)
  M. Kobayashi, T. Taketsugu
- Organizer
  The 19th International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XIX)
- Place of Presentation
  フーロンホテル淡水, 台湾
- Year and Date
  2014-11-13
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] 分割統治(DC)法におけるエネルギー誤差の摂動的算定: DC計算のオートメーションに向けて2014
- Author(s)
  小林正人, 武次徹也
- Organizer
  第17回理論化学討論会
- Place of Presentation
  名古屋大学, 名古屋市
- Year and Date
  2014-05-24
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Geminal-based wavefunction theory and its perturbative improvement2013
- Author(s)
  M. Kobayashi, M. Tarumi, and H. Nakai
- Organizer
  8th Congress of the International Society for Theoretical Chemical Physics (ISTCP-VIII)
- Place of Presentation
  ブダペストコングレスセンター，ハンガリー
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Hartree-Fock-Bogoliubov法による分子の電子状態計算とエネルギー勾配法2013
- Author(s)
  小林正人
- Organizer
  日本コンピュータ化学会2013春季年会
- Place of Presentation
  東京工業大学，目黒区
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Development of efficient quantum chemical calculation methods for nano material research2013
- Author(s)
  M. Kobayashi
- Organizer
  Collaborative Conference on Materials Research (CCMR) 2013
- Place of Presentation
  ラマダプラザ済州ホテル，韓国
- Invited
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Hartree-Fock-Bogoliubov法を用いた量子化学計算の検討2013
- Author(s)
  小林正人
- Organizer
  第16回理論化学討論会
- Place of Presentation
  福岡あいれふ，福岡県
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Divide-and-conquer quantum chemistry program in GAMESS: Implementation and application2013
- Author(s)
  M. Kobayashi
- Organizer
  International Workshop on Massively Parallel Programming Now in Molecular Science (招待講演)
- Place of Presentation
  東京
- Year and Date
  2013-01-28
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-conquer method for linear-scaling electronic structure calculations2013
- Author(s)
  M. Kobayashi
- Organizer
  5th JCS International Symposium on Theoretical Chemistry
- Place of Presentation
  東大寺総合文化センター，奈良県
- Invited
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] Quantum chemical calculations of large delocalized molecules with the divide-and-conquer method2013
- Author(s)
  M. Kobayashi
- Organizer
  日本化学会第93 春季年会アジア国際シンポジウム(招待講演)
- Place of Presentation
  草津
- Year and Date
  2013-03-24
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] ペア行列を用いた平均場電子状態計算による静的電子相関の取り扱い2013
- Author(s)
  小林正人
- Organizer
  第7回分子科学討論会
- Place of Presentation
  京都テルサ，京都府
- Data Source
  KAKENHI-PROJECT-25810011
[Presentation] 有機分子集合体の電荷移動特性と分子配向の関係に関する理論的研究2012
- Author(s)
  高田雄太, 小林正人, 中井浩巳
- Organizer
  日本化学会第92春季年会
- Place of Presentation
  慶應義塾大学(神奈川県)
- Year and Date
  2012-03-25
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Development of divide-and-conquer quantum chemical code for biomolecules and nano materials2012
- Author(s)
  M. Kobayashi, P. Saparpakorn, H. Nakai
- Organizer
  JSST 2012 International Conference on Simulation Technology
- Place of Presentation
  神戸
- Year and Date
  2012-09-27
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模系の量子化学計算: 化学理論と計算機の発展が開いた世界とその近未来2012
- Author(s)
  小林正人
- Organizer
  第26 期CAMMフォーラム例会(招待講演)
- Place of Presentation
  東京
- Year and Date
  2012-11-09
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)量子化学計算プログラムの展開2012
- Author(s)
  小林正人, 河東田道夫, 永瀬茂, 中井浩巳
- Organizer
  第2回計算物質科学イニシアティブ(CMSI)研究会
- Place of Presentation
  東北大学(宮城県)
- Year and Date
  2012-01-30
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-Conquer (DC)プログラムによるリニアスケーリング量子化学計算2012
- Author(s)
  小林正人, 赤間知子, 當眞嗣貴, 吉川武司, 五十幡康弘, 中井浩巳
- Organizer
  第2回次世代ナノ統合シミュレーションソフトウェア説明会
- Place of Presentation
  学士会館(東京都)
- Year and Date
  2012-01-26
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)量子化学計算法:その高精度化と高速化、超並列化2012
- Author(s)
  小林正人
- Organizer
  先駆的計算科学に関するフォーラム2012「京コンピュータ利用に向けた分子科学分野での取り組み」
- Place of Presentation
  九州大学(福岡県)(招待講演)
- Year and Date
  2012-02-28
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Theory and Applications of Computational Chemistry 2012 (TACC2012)2012
- Author(s)
  M. Kobayashi, M. Tarumi, H. Nakai
- Organizer
  APSG and its perturbative correction: Application to open-shell systems
- Place of Presentation
  Pavia, Italy
- Year and Date
  2012-09-04
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)量子化学計算プログラム: 開発と応用,そして展望2012
- Author(s)
  小林正人, 中井浩巳
- Organizer
  次世代ナノ・生命体統合シミュレーションソフトウェアの研究開発公開シンポジウム(招待講演)
- Place of Presentation
  神戸
- Year and Date
  2012-03-06
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)量子化学計算法: その高精度化と高速化,超並列化2012
- Author(s)
  小林正人
- Organizer
  先駆的計算科学に関するフォーラム2012「京コンピュータ利用に向けた分子科学分野での取り組み」(招待講演)
- Place of Presentation
  福岡
- Year and Date
  2012-02-28
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DC-MP2プログラムの高速・高並列化2012
- Author(s)
  河東田道夫, 小林正人, 中井浩巳, 永瀬茂
- Organizer
  次世代ナノ・生命体統合シミュレーションソフトウェアの研究開発公開シンポジウム
- Place of Presentation
  ニチイ学館神戸ポートアイランドセンター(兵庫県)
- Year and Date
  2012-03-06
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)量子化学計算プログラム:開発と応用、そして展望2012
- Author(s)
  小林正人, 中井浩巳
- Organizer
  次世代ナノ・生命体統合シミュレーションソフトウェアの研究開発公開シンポジウム
- Place of Presentation
  ニチイ学館神戸ポートアイランドセンター(兵庫県)(招待講演)
- Year and Date
  2012-03-06
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)法に基づく大規模量子化学計算プログラムの開発と『京』での実装2012
- Author(s)
  小林正人
- Organizer
  第4回HPCI 戦略プログラム合同研究交流会(招待講演)
- Place of Presentation
  神戸
- Year and Date
  2012-07-10
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Study on the mechanism of the West Nile Virus NS3 protease inhibitor using the Divide and Conquer method2011
- Author(s)
  P.Saparpakorn, M.Kobayashi, H.Nakai
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター(北海道)
- Year and Date
  2011-09-20
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Recent advances in linear-scaling electron correlation calculation using the divide-and-conquer MP2 method2011
- Author(s)
  M.Kobayashi, H.Nakai
- Organizer
  The 5th Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC-5)
- Place of Presentation
  ロトルア(ニュージーランド)
- Year and Date
  2011-12-10
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Recent advances in linear-scaling electron correlation calculation using the divide-and-conquer MP2 method2011
- Author(s)
  M. Kobayashi, H. Nakai
- Organizer
  The 5th Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC-5)
- Place of Presentation
  Rotorua, New Zealand
- Year and Date
  2011-12-10
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-conquer symmetry-adapted cluster method2011
- Author(s)
  T.Yoshikawa, M.Kobayashi, H.Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  早稲田大学(東京都)
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DC-UHF,DC-UMP2法のGAMESSへの実装とアセスメント2011
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  スーパーコンピューターワークショップ2011
- Place of Presentation
  岡崎コンファレンスセンター
- Year and Date
  2011-01-24
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模系の非線形光学計算: 分割統治(DC)法によるアプローチ2011
- Author(s)
  小林正人, 當眞嗣貴, 中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山
- Year and Date
  2011-05-13
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)法に対する解析的エネルギー勾配の最近の展開2011
- Author(s)
  小林正人, 中井浩巳
- Organizer
  日本化学会第91春季年会
- Place of Presentation
  神奈川大学(横浜)
- Year and Date
  2011-03-27
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)法に対する解析的エネルギー勾配の最近の展開2011
- Author(s)
  小林正人,中井浩巳
- Organizer
  日本化学会第91 春季年会
- Place of Presentation
  横浜
- Year and Date
  2011-03-27
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模系の非線形光学計算:分割統治(DC)法によるアプローチ2011
- Author(s)
  小林正人, 當眞嗣貴, 中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学(岡山県)
- Year and Date
  2011-05-13
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DC-SAC法～大規模励起状態理論の構築に向けて～2011
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会
- Place of Presentation
  東京工業大学(東京都)
- Year and Date
  2011-06-17
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 希ガスイオンクラスターのDC-AIMDシミュレーション2011
- Author(s)
  窪田崇人, 赤間知子, 小林正人, 中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山人学(岡山県)
- Year and Date
  2011-05-13
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Linear-scaling electronic structure calculation program based on divide-and-conquer method2011
- Author(s)
  H.Nakai, M.Kobayashi
- Organizer
  International Conference on Computational Science (ICCS2011)
- Place of Presentation
  シンガポール(招待講演)
- Year and Date
  2011-06-01
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-conquer evaluation of optical response properties2011
- Author(s)
  M.Kobayashi, T.Touma, H.Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  早稲田大学(東京都)
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Massively parallel second-order Moller-Plesset perturbation calculations based on divide-and-conquer method2011
- Author(s)
  M.Katouda, M.Kobayashi, H.Nakai, S.Nagase
- Organizer
  The Seyenth Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  早稲田大学(東京都)
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)法に基づく非経験的分子動力学(AIMD)シミュレーション2011
- Author(s)
  窪田崇人, 赤間知子, 小林正人, 中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会
- Place of Presentation
  東京工業大学(東京都)
- Year and Date
  2011-06-17
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-conquer evaluation of optical response properties2011
- Author(s)
  M. Kobayashi, T. Touma, H. Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  東京
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Application of DC-MP2 method to investigate the interaction energy of MK4965 in HIV-1 RT binding pockets2011
- Author(s)
  P.Saparpakorn, M.Kobayashi, H.Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  早稲田大学(東京都)
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Development and applications of divide-and-conquer constrained self-consistent field method2011
- Author(s)
  M.Hoshino, Y.Imamura, M.Kobayashi, H.Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  早稲田大学(東京都)
- Year and Date
  2011-09-03
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 反対称化強直交ジェミナル積(APSG)法の収束性の改善と開設系への拡張2011
- Author(s)
  樽見望都, 小林正人, 中井浩巳
- Organizer
  第14回理論化学討論会
- Place of Presentation
  岡山大学(岡山県)
- Year and Date
  2011-05-12
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Antisymmetric product of strongly orthogonal geminals (APSG) : Its acceleration and extension to open-shell systems2011
- Author(s)
  M.Tarumi, M.Kobayashi, H.Nakai
- Organizer
  The Seventh Congress of the International Society for Theoretical Chemical Physics (ISTCP-VII)
- Place of Presentation
  早稲田大学(東京都)
- Year and Date
  2011-09-04
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DIIS法により高速化した反対称化強直交ジェミナル積(APSG)法の実装2011
- Author(s)
  樽見望都, 小林正人, 中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会
- Place of Presentation
  東京工業大学(東京都)
- Year and Date
  2011-06-17
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DC-WP2法を用いた線形スケーリング電子相関計算の展開2011
- Author(s)
  小林正人, 中井浩巳
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌コンベンションセンター(北海道)
- Year and Date
  2011-09-23
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Linear-scaling divide-and-conquer method for non-linear optical property calculations2011
- Author(s)
  M. Kobayashi, T. Touma, H. Nakai
- Organizer
  Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2011)
- Place of Presentation
  Santiago de Compostela, Spain
- Year and Date
  2011-07-19
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)量子化学計算プログラムの進捗:非線形光学応答計算を中心に2011
- Author(s)
  小林正人, 當眞嗣貴, 中井浩巳
- Organizer
  日本コンピュータ化学会2011春季年会
- Place of Presentation
  東京工業大学(東京都)
- Year and Date
  2011-06-17
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Linear-scaling divide-and-conquer method for non-linear optical property calculations2011
- Author(s)
  M.Kobayashi, T.Touma, H.Nakai
- Organizer
  Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2011)
- Place of Presentation
  サンティアゴ・デ・コンポステーラ(スペイン)
- Year and Date
  2011-07-19
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)法によるエネルギーの勾配計算とその応用2011
- Author(s)
  小林正人, 中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第5回公開シンポジウム
- Place of Presentation
  甲南大学(神戸)
- Year and Date
  2011-02-23
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DC-MP2 法を用いた線形スケーリング電子相関計算の展開2011
- Author(s)
  小林正人, 中井浩巳
- Organizer
  第5回分子科学討論会
- Place of Presentation
  札幌
- Year and Date
  2011-09-23
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)量子化学計算プログラムの進捗:非線形光学応答計算を中心に2011
- Author(s)
  小林正人, 當眞嗣貴, 中井浩巳
- Organizer
  日本コンピュータ化学会2011 春季年会
- Place of Presentation
  東京
- Year and Date
  2011-06-17
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 密度汎関数理論における非整数占有数状態の解析2010
- Author(s)
  小林理恵, 今村穣, 中井浩巳
- Organizer
  日本化学会第90春季年会
- Place of Presentation
  東大阪
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法における諸問題とその解決に向けた取り組み2010
- Author(s)
  小林正人,中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  札幌
- Year and Date
  2010-05-24
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模系を取り扱う分割統治(DC)光学応答計算手法の開発2010
- Author(s)
  當眞嗣貴, 小林正人, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学(東京)
- Year and Date
  2010-05-20
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-Conquer Quantum Chemistry : An Approach toward Real System Treatments2010
- Author(s)
  Masato Kobayashi, Tomoko Akama, Atsuhiko Fujii, Tsuguki Touma, Takeshi Yoshikawa, Tomotaka, Kunisada, Hiromi Nakai
- Organizer
  The 3rd International Symposium on Molecular Theory for Real Systems
- Place of Presentation
  Kyoto, Japan
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく大規模開殻系電子相関計算:DC-UMP22010
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学(札幌)
- Year and Date
  2010-05-24
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)法における諸問題とその解決に向けた取り組み2010
- Author(s)
  小林正人, 中井浩巳
- Organizer
  第13回理論化学討論会
- Place of Presentation
  北海道大学(札幌)
- Year and Date
  2010-05-24
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模系の動的及び静的電子相関計算:現状と課題2010
- Author(s)
  小林正人, 中井浩巳
- Organizer
  シンポジウム「電子状態理論の新機軸」
- Place of Presentation
  岡崎コンファレンスセンター
- Year and Date
  2010-08-10
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模開殻系の電子状態計算手法の開発:非制限軌道を用いた分割統治(DC)法2010
- Author(s)
  小林正人, 吉川武司, 中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第4回公開シンポジウム
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 非制限軌道を用いた分割統治(DC)開殻系計算2010
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  日本コンピュータ化学会2010年春季年会
- Place of Presentation
  東京工業大学(東京)
- Year and Date
  2010-05-20
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Linear-scaling electronic structure calculations based on divide-and-conquer method2010
- Author(s)
  M.Kobayashi, T.Akama, T.Touma, T.Yoshi kawa, H.Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  Honolulu, USA
- Year and Date
  2010-12-19
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Linear-scaling electronic structure calculations based on divide-and-conquer method2010
- Author(s)
  M. Kobayashi, T. Akama, T. Touma, T. Yoshikawa, H. Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies (Pacifichem 2010)
- Place of Presentation
  Honolulu, USA
- Year and Date
  2010-12-19
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模系の動的及び静的電子相関計算: 現状と課題2010
- Author(s)
  小林正人,中井浩巳
- Organizer
  シンポジウム「電子状態理論の新機軸」
- Place of Presentation
  岡崎
- Year and Date
  2010-08-10
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Linear-scaling divide-and-conquer calculations for open-shell systems2010
- Author(s)
  T.Yoshikawa, M.Kobayashi, H.Nakai
- Organizer
  2010 International Chemical Congress of Pacific Basin Societies
- Place of Presentation
  Honolulu, USA
- Year and Date
  2010-12-18
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Linear-scaling divide-and-conquer (DC) method oriented toward material design2009
- Author(s)
  Masato Kobayashi, Tsuguki Touma, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  APCTCC-4
- Place of Presentation
  Port Dickson, Malysia
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治でDC)法に基づく線形スケーリング電子相関計算2009
- Author(s)
  小林正人、中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウェアの研究開発第3回公開シンポジウム
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法の最近の展開:DC-CCSD(T)法とDC-SCF gradientを中心に2009
- Author(s)
  小林正人, 中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] TDDFT : 量子化学的アプローチの現状と今後2009
- Author(s)
  小林正人、中井浩巳
- Organizer
  次世代ヌ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産科学WG連続研究会「TDDFT : 光応答計算の基礎, 応用と展開」
- Place of Presentation
  キャンパス・イノベーションセンター東京(東京)
- Year and Date
  2009-03-18
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)電子状態計算法のGAMESSへの実装と応用2009
- Author(s)
  小林正人, 赤間知子, 中井浩巳
- Organizer
  日本コンピュータ化学会2009春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Recent Developments in Divide-and-Conquer Electronic Structure Method2009
- Author(s)
  Masato Kobayashi, Tomoko Akama, Atsuhiko Fujii, Tsuguki Touma, Hiromi Nakai
- Organizer
  13th ICQC
- Place of Presentation
  Helsinki, Finland
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Divide-and-conquer linear-scaling calculation for polarizability2009
- Author(s)
  Hiromi Nakai, Masato Kobayashi, Tsuguki Touma, Tomoko Akama, Atsuhiko Fujii, Yutaka imamura
- Organizer
  Molecular Properhies '09 (13th ICQC satellite symposium)
- Place of Presentation
  Asker, Norway
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 大規模開殻系計算のための分割統治(DC)非制限Hartree-Fock法の開発2009
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  日本化学会第3回関東支部大会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく励起状態計算2009
- Author(s)
  藤井厚彦, 小林正人, 赤間知子, 中井浩巳
- Organizer
  日本コンピユータ化学会2009春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく光学特性計算の高速化手法の開発2009
- Author(s)
  當眞嗣貴, 小林正人, 中井浩巳
- Organizer
  第9回早慶ワークショップ
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法を用いた光学特性計算2009
- Author(s)
  當眞嗣貴、小林正人、中井浩巳
- Organizer
  日本化学会第89春季年会
- Place of Presentation
  船橋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Divide-and-conquer量子化学計算プログラム2009
- Author(s)
  小林正人、中井浩巳
- Organizer
  次世代ナノ統合シミュレーションソフトウエア説明会
- Place of Presentation
  東京
- Year and Date
  2009-03-11
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)-CPHF法の開発とエネルギー勾配計算への応用2009
- Author(s)
  国定友隆, 小林正人, 中井浩巳
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法の励起状態計算への拡張2009
- Author(s)
  藤井厚彦, 小林正人, 赤間知子, 中井浩巳
- Organizer
  第12回理論化学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Moller-Plesset法を拡張した簡便な多配置摂動法 : APSG参照関数への適用2009
- Author(s)
  小林正人、Agnes Szabados、peter R. Surian、中井浩巳
- Organizer
  ヌ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」
- Place of Presentation
  岡崎コンファレンスセンター(岡崎)
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法を用いた大規模開殻系計算2009
- Author(s)
  吉川武司, 小林正人, 中井浩巳
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] APSG波動関数に対する簡便な摂動補正法の開発2008
- Author(s)
  小林正人、Agnes Szabados、Peter R. Surjan、中井浩巳
- Organizer
  第11回理論化学討論会
- Place of Presentation
  横浜
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)電子状態計算法の電子相関理論への拡張2008
- Author(s)
  小林正人
- Organizer
  第14回理論化学シンポジウム
- Place of Presentation
  沼津
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)法に基づく周波数依存分極率の計算手法の開発2008
- Author(s)
  當眞嗣貴、小林正人、中井浩巳
- Organizer
  第2回分子科学討講会
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Divide-and-conquer electronic structure method : Extension to post-HF correlation theories2008
- Author(s)
  M. Kobayashi, H. Nakai
- Organizer
  Theory and Applications of Computational Chemistry (TACC) 2008
- Place of Presentation
  Shanghai, China
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治(DC)電子状態計算プログラムのGAMESSへの実装2008
- Author(s)
  赤間知子、小林正人、佐倉大輔、藤井厚彦、中井浩巳
- Organizer
  日本コンピュータ化学会2008春季年」会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] Extension of Divide-and-Conquer Electronic Structure Calculation to Correlated Wave-Function Theories2008
- Author(s)
  M. Kobayashi, H. Nakai
- Organizer
  The 1st International Conference of the Grand Challenge to Next-Generation Integrated Nanoscience
- Place of Presentation
  Tokyo
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 櫻井一杉浦法を用いたTDDFTによる内殻励起状態の高速計算2008
- Author(s)
  小林正人、土持崇嗣、中田彩子、今村穣、中井浩巳
- Organizer
  日本コンピュータ化学会2008春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 分割統治電子状態計算法の開発と応用2008
- Author(s)
  藤井厚彦、小林正人、赤間知子、中井浩巳
- Organizer
  早慶ワークショップ
- Place of Presentation
  慶応大学矢上キャンパス
- Year and Date
  2008-09-20
- Data Source
  KAKENHI-PROJECT-18066016
[Presentation] 量子化学計算を用いた有機電子材料の電荷移動特性の解析
- Author(s)
  高田雄太，小林正人，中井浩巳
- Organizer
  日本コンピュータ化学会2012春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Binding investigation of the West Nile Virus NS3 Protease Inhibitor using Divide-and-Conquer method
- Author(s)
  P. Saparpakorn, M. Kobayashi, and H. Nakai
- Organizer
  17th International Annual Symposium on Computational Science and Engineering (ANSCSE17)
- Place of Presentation
  Khon Kaen, Thailand
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] GAMESSに実装された分割統治(DC)量子化学計算法のハイブリッド並列化
- Author(s)
  小林正人，中井浩巳
- Organizer
  第6回分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DC-SAC-CI法～大規模励起状態理論の構築～
- Author(s)
  吉川武司，小林正人，中井浩巳
- Organizer
  日本コンピュータ化学会2012春季年会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-conquer quantum chemistry program in GAMESS: Implementation and application
- Author(s)
  M. Kobayashi
- Organizer
  International Workshop on Massively Parallel Programming Now in Molecular Science
- Place of Presentation
  Tokyo, Japan
- Invited
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 大規模系の量子化学計算：化学理論と計算機の発展が開いた世界とその近未来
- Author(s)
  小林正人
- Organizer
  第26期CAMMフォーラム例会
- Place of Presentation
  東京
- Invited
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治(DC)法に基づく大規模量子化学計算プログラムの開発と『京』での実装
- Author(s)
  小林正人
- Organizer
  第4回HPCI戦略プログラム合同研究交流会
- Place of Presentation
  神戸
- Invited
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Development of divide-and-conquer quantum chemical code for biomolecules and nano materials
- Author(s)
  M. Kobayashi, P. Saparpakorn, and H. Nakai
- Organizer
  JSST 2012 International Conference on Simulation Technology
- Place of Presentation
  Kobe, Japan
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Quantum chemical calculations of large delocalized molecules with the divide-and-conquer method
- Author(s)
  M. Kobayashi
- Organizer
  日本化学会第93春季年会アジア国際シンポジウム
- Place of Presentation
  草津
- Invited
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] DC-SAC-CI法による光活性タンパクの励起状態計算
- Author(s)
  吉川武司，小林正人，中井浩巳
- Organizer
  第15回理論化学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治MP2プログラムの最近の展開と性能評価
- Author(s)
  小林正人，中井浩巳
- Organizer
  第3回CMSI研究会
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Excited-state calculation of photoactive yellow protein using divide-and-conquer SAC-CI theory
- Author(s)
  T. Yoshikawa, M. Kobayashi, and H. Nakai
- Organizer
  XVIIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVII)
- Place of Presentation
  Turku, Finland
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Divide-and-Conquer Program in GAMESS: 開発と最近の成果
- Author(s)
  小林正人，赤間知子，當眞嗣貴，吉川武司，P. Saparpakorn，中井浩巳
- Organizer
  グランドチャレンジ・アプリケーションの研究開発公開シンポジウム
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 分割統治MP2法: エネルギー勾配法の開発と抗ウィルス薬への適用
- Author(s)
  小林正人，P. Saparpakorn，中井浩巳
- Organizer
  スーパーコンピューターワークショップ2013「理論と計算科学による新たな展開と可能性を探る」
- Place of Presentation
  岡崎
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] Excited-state calculations based on divide-and-conquer method for large systems
- Author(s)
  T. Yoshikawa, M. Kobayashi, Y. Nonaka, and H. Nakai
- Organizer
  17th International Annual Symposium on Computational Science and Engineering (ANSCSE17)
- Place of Presentation
  Khon Kaen, Thailand
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] APSG and its perturbative correction: Application to open-shell systems
- Author(s)
  M. Kobayashi, M. Tarumi, and H. Nakai
- Organizer
  Theory and Applications of Computational Chemistry 2012 (TACC2012)
- Place of Presentation
  Pavia, Italy
- Data Source
  KAKENHI-PROJECT-22750016
[Presentation] 開殻APSG波動関数を参照とした多体摂動計算
- Author(s)
  樽見望都，小林正人，中井浩巳
- Organizer
  第15回理論化学討論会
- Place of Presentation
  仙台
- Data Source
  KAKENHI-PROJECT-22750016

1. KIKUCHI Yasuaki (00434283)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
2. IMAMURA Yutaka (60454063)

# of Collaborated Projects: 2 results

# of Collaborated Products: 8 results
3. NAKAI Hiromi (00243056)

# of Collaborated Projects: 1 results

# of Collaborated Products: 71 results
4. SATO Takeshi (30507091)

# of Collaborated Projects: 1 results

# of Collaborated Products: 4 results
5. ATSUMI Teruo (30514210)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
6. Shiga Motoki (20437263)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
7. 星野稔 (10409675)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
8. 山内佑介 (40409678)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
9. 赤間知子 (60580149)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
10. 小原真司 (90360833)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
11. 平田秋彦 (90350488)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. 小野寺陽平 (20531031)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
13. 長田裕也 (60512762)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
14. 水野雄太 (10846348)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
15. 田畑公次 (20814445)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
16. 辻信弥 (30873575)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. 中村壮伸 (10642324)

# of Collaborated Projects: 1 results

# of Collaborated Products: 7 results
18. 寺本央 (90463728)

# of Collaborated Projects: 1 results

# of Collaborated Products: 7 results
19. 永瀬茂

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
20. 清野淳司

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Kobayashi Masato 小林 正人

KOBAYASHI Masato 小林 正人

Research Projects

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Theoretical study of hyperordered structures based on large-scale quantum molecular dynamics calculations and metastable crystal structure explorationPrincipal Investigator

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Feature extraction of reaction route map by topological data analysis and its application to reactivity comparison, classification, and predictionPrincipal Investigator

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Elucidation of synergistic effects and dynamic properties of hyper-ordered structures using large-scale quantum chemical calculations and crystal structure databasePrincipal Investigator

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Acceleration of the Development of Organic Reactions Based on the Fusion of Automatic Synthesis Robots and Information Science

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High-order many body correlation analysis of network forming glass based on comprehensive integration of experimental, theoretical and data sciences

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Establishing transition-state and excited-state calculation methods for large complicated electronic structure systems and their application to biomolecular reactionsPrincipal Investigator

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感応性化学種が持つ中間的な電子構造とその反応に関する理論的研究Principal Investigator

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Development and application of black-box quantum chemical theory for large strongly correlated systemsPrincipal Investigator

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Development of the geminal-based quantum chemical theory and its application to nanomagnetic devicesPrincipal Investigator

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Development of accelerated quantum dynamics theory

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[Book] Linear-Scaling Techniques in Computational Chemistry and Physics : Methods and Applications2010

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[Book] 化学の領域を広げる巨大分子の電子状態計算 (化学, 64 (1),38?42)2009

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[Journal Article] ポテンシャルエネルギー曲面の新記述子：反応経路地図のパーシステント・ホモロジー2024

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[Journal Article] An Encompassed Representation of Timescale Hierarchies in First-order Reaction Network2024

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Kobayashi Masato 小林正人

KOBAYASHI Masato 小林正人