Publications

Articles, Reviews (R), Books (B), and Proceedings (P)

74.
Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry

K. Tashiro, Y. Ide, T. Taketsugu, K. Ohara, K. Yamaguchi, M. Kobayashi, and Y. Inokuma, Adv. Theory Simul., in press.

M. Tsurui, R. Takizawa, Y. Kitagawa, M. Wang, M. Kobayashi, T. Taketsugu, and Y. Hasegawa, Angew. Chem. Int. Ed., e202405584 (2024), featured as a back cover article.

S. Hosoya, S. Shoji, T. Nakanishi, M. Kobayashi,  M. Wang, K. Fushimi, T. Taketsugu, Y. Kitagawa, and Y. Hasegawa, Inorg. Chem. 63, 10108-10113 (2024).

Y. Nagahata, M. Kobayashi, M. Toda, S. Maeda, T. Taketsugu, and T. Komatsuzaki, Proc. Natl. Acad. Sci. 121, e2317781121 (2024). [Press Release]


K. Tsuchiya, H. Takakura, K. Nakajima, N. Ieda, T. Kaneko, T. Hirasawa, M. Kobayashi, Y. Yamaoka, M. Ishihara, T. Taketsugu, and M. Ogawa, J. Photochem. Photobiol. A Chem. 453, 115634 (2024).

69.
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
(Novel Descriptor of Potential Energy Surface: Persistent Homology of Reaction Route Map)

村山武来(B. Murayama), 小林正人(M. Kobayashi), 青木雅允(M. Aoki), 石橋卓(S. Ishibashi), 齋藤琢弥(T. Saito), 中村壮伸(T. Nakamura), 寺本央(H. Teramoto), 武次徹也(T. Taketsugu), J. Comput. Chem. Jpn. 23, 33-36 (2024).

B10.
水素原子核の量子効果がもたらす特徴的な生体内化学反応とその量子化学計算技術
(Characteristic Biological Chemical Reactions Caused by Quantum Effects of Hydrogen Nuclei and Quantum Chemical Calculation Techniques for Them)

尾瀬農之（T. Ose）, 小林正人（M. Kobayashi）, 「量子生命科学ハンドブック」 (2024, NTS), pp. 233-242.

Y. Goto, K. Ando, H. Takakura, K. Nakajima, M. Kobayashi, O. Inanami, T. Taketsugu, and M. Ogawa, J. Photochem. Photobiol. 20, 100230 (2024).

K. Ogawara, O. Inanami, H. Takakura, K. Saita, K. Nakajima, S. Kumar, N. Ieda, M. Kobayashi, T. Taketsugu, and M. Ogawa, Adv. Sci. 11, 2306586 (2024).

H. Teramoto, T. Saito, M. Aoki, B. Murayama, M. Kobayashi, T. Nakamura, and T. Taketsugu, J. Chem. Theory Comput.  19 (17), 5886-5896 (2023). [arXiv 2305.08072]

R12.
書評『手で解く 量子化学Ⅰ 基礎量子化学・Hartree-Fock編』
(Book Review "Quantum Chemistry by Hand: 1. Basic Quantum Chemistry & Hartree-Fock")

小林正人(M. Kobayashi), フロンティア(Frontier) 5 (2), 122-124 (2023).

B. Murayama, M. Kobayashi, M. Aoki, S. Ishibashi, T. Saito, T. Nakamura, H. Teramoto, and T. Taketsugu, J. Chem. Theory Comput. 19 (15), 5007-5023 (2023). [arXiv 2211.15067]

K. Tashiro, M. Kobayashi, K. Nakajima, and T. Taketsugu, RSC Adv. 13 (24), 16293-16299 (2023).

B9.
計算化学研究におけるスパースモデリングの応用
(Applications of Sparse Modeling in Computational Chemistry Research)

岩佐豪（T. Iwasa）, 小林正人（M. Kobayashi）, 武次徹也（T. Taketsugu） 「ケモインフォマティクスにおけるデータ収集の最適化と解析手法」 (2023, 技術情報協会), pp. 92-100.

B8.
計算化学  第3版
(Introduction to Computational Chemistry, Third edition, Japanese transformation)

F. Jensen（小林正人 共訳）, 森北出版, 2023.

62.
アニーリング計算機と機械学習を用いた高精度電子相関計算法の開発
(Development of Accurate Electron Correlation Calculation Method Using Annealing Machine and Machine Learning)

小林正人(M. Kobayashi), 米山亮(R. Yoneyama), 能條小夜子(S. Nojo), 田代啓介(K. Tashiro), 武次徹也(T. Taketsugu), J. Comput. Chem. Jpn. 21 (4), 96-98 (2022).

H. Nakai, M. Kobayashi, T. Yoshikawa, J. Seino, Y. Ikabata, and Y. Nishimura, J. Phys. Chem. A 127 (3), 589-618 (2023). (Feature Article)

B7.
量子化学計算の基礎：量子コンピューティングを念頭に
(Fundamentals of Quantum Chemical Calculation: With Quantum Computing in Mind)

小林正人（M. Kobayashi）, 「量子技術の実用化と研究開発業務への導入方法」 (2023, 技術情報協会), pp. 27-35.

触媒学会編（小林正人 分担執筆）, 朝倉書店, 2023.

H. Takakura, S. Matsuhiro, O. Inanami, M. Kobayashi, K. Saita, M. Yamashita, K. Nakajima, M. Suzuki, N. Miyamoto, T. Taketsugu, M. Ogawa, Org. Biomol. Chem. 20 (36), 7270-7277 (2022).

Y. Kitagawa, R. Moriake, T. Akama, K. Saitou, K. Aikawa, S. Shoji, K. Fushimi, M. Kobayashi, T. Taketsugu, and Y. Hasegawa,  ChemPlusChem 87 (10), e202200151 (2022),  featured as a front cover article. [Cover Profile].

M. Tsurui, Y. Kitagawa, S. Shoji, H. Ohmagari, M. Hasegawa, M. Gon, K. Tanaka, M. Kobayashi, T. Taketsugu, K. Fushimi, and Y. Hasegawa,  J. Phys. Chem. B 126 (20), 3799-3807 (2022) featured as a cover article. 

H. Takakura, S. Matsuhiro, M. Kobayashi, Y. Goto, M. Harada, T. Taketsugu, and M. Ogawa,  J. Photochem. Photobiol. A Chem. 426, 113749 (2022).

H. Uchigaito, M. Okamoto, G. Astashkin, Y. Furubayashi, N. Obata, T. Krasienapibal, H. Teramoto, Y. Mizuno, M. Kobayashi, A. Nakamura, T. Komatsuzaki, and T. Takemoto,  2021 IEEE Electrical Power and Energy Conference, 365-372.

B5.
量子化学計算とインフォマティクスによる触媒開発への応用
(Application of Quantum Chemical Calculation and Informatics to Catalyst Development)

小林正人（M. Kobayashi）, 「マテリアルズインフォマティクスのためのデータ作成とその解析、応用事例」 (2021, 技術情報協会), pp. 401-408.

56.
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
(Automatic Determination of Buffer Region in Divide-and-Conquer Quantum Chemical Calculations)

小林正人(M. Kobayashi), 藤森俊和(T. Fujimori), 武次徹也(T. Taketsugu), J. Comput. Chem. Jpn. 20 (2), 48-59 (2021).

P.P. Ferreira da Rosa, S. Miyazaki, H. Sakamoto, Y. Kitagawa, K. Miyata, T. Akama, M. Kobayashi, K. Fushimi, K. Onda, T. Taketsugu, and Y. Hasegawa, J. Phys. Chem. A 125 (1), 209-217 (2021)  featured as a cover article.

Y. Kondo, Y. Goto, M. Kobayashi, T. Akama, T. Noro, and T. Taketsugu, Phys. Chem. Chem. Phys. 22 (46), 27157-27162 (2020).

R10.
データ科学を活用した触媒反応の活性予測、活性因子の特定
(Activity and Activation Factor Prediction for Catalytic Reactions Using Machine Learning)

小林正人(M. Kobayashi), マテリアルステージ(MaterialStage) 20 (1), 42-48 (2020).

M. Kobayashi, H. Onoda, Y. Kuroda, and T. Taketsugu, J. Comput. Chem. Jpn. 18 (5), 251-253 (2019).

R9.
Hartree-Fock(-Roothaan)法のエッセンス
(Essence of Hartree-Fock(-Roothaan) Method)

小林正人(M. Kobayashi), フロンティア(Frontier) 1 (2), 29-44 (2019).

R8.
触媒反応の収率予測や活性因子の特定に機械学習を利用
(Machine Learning Applied to Yield or Activation Factor Prediction for Catalytic Reactions)

小林正人(M. Kobayashi), 化学と工業(Chemistry and Chemical Industry) 72 (5), 422 (2019).

R7.
ハイスループット量子化学計算技術とインフォマティクスを活用した金属ナノクラスター触媒系の解析と予測
(Analysis and Prediction for Metal Nanocluster Catalyst Systems Using High-Throughput Quantum Chemical Calculation Techniques and Informatics)

小林正人(M. Kobayashi), アンサンブル(Ensemble) 21 (1), 22-28 (2019).

T. Iwasa, T. Sato, M. Takagi, M. Gao, A. Lyalin, M. Kobayashi, K.-i. Shimizu, S. Maeda, and T. Taketsugu, J. Phys. Chem. A 123 (1), 210-217 (2019).

K. Ishimura and M. Kobayashi, in "The Art of High Performance Computing for Computational Science, Vol. 2", Ed. by M. Geshi (2019, Springer), 159-201.

M. Kobayashi, T. Fujimori, and T. Taketsugu, J. Comput. Chem. 39 (15), 909-916 (2018) featured as a cover article.

R6.
「触媒・表面吸着系計算へのインフォマティクス応用事例」
(Application of Informatics Techniques to Quantum Chemical Calculations of Catalyst and Surface Adsorption Systems)

小林正人(M. Kobayashi), 化学工業(Chemical Industry) 69 (1), 27-32 (2018).

K. Yanagisawa, Y. Kitagawa, T. Nakanishi, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, and Y. Hasegawa, Eur. J. Inorg. Chem. 2017 (32), 3843-3848 (2017).

下司雅章 編（小林正人 分担執筆）, 大阪大学出版会, 2017.

M. Kobayashi and T. Taketsugu, Chem. Lett. 45 (11), 1268-1270 (2016).

R5.
分割統治(DC)法によるO(N)電子状態計算とMDシミュレーション
(O(N) Electronic Structure Calculation Using Divide-and-Conquer (DC) Method and Its Application to MD Simulations)

小林正人(M. Kobayashi), アンサンブル(Ensemble) 18 (2), 90-94 (2016).

Y. Ono, Y. Kondo, M. Kobayashi, and T. Taketsugu, Chem. Lett. 45 (4), 478-480 (2016).

42.
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
(Mechanisms of Ligand Exchange and Ligand Coupling Reactions of Sb and Te Compounds)

小林正人(M. Kobayashi), 黒田悠介(Y. Kuroda), 秋葉欣哉(K.-y. Akiba), 武次徹也(T. Taketsugu), J. Comput. Chem. Jpn. 14 (6), 199-200 (2015).

平尾公彦 監修, 武次徹也 編著（小林正人 分担執筆）, 講談社, 2015.

M. Kobayashi, Y. Kuroda, K.-y. Akiba, and T. Taketsugu, Bull. Chem. Soc. Jpn. 88 (11), 1584-1590 (2015).

K. Yanagisawa, T. Nakanishi, Y. Kitagawa, T. Seki, T. Akama, M. Kobayashi, T. Taketsugu, H. Ito, K. Fushimi, and Y. Hasegawa, Eur. J. Inorg. Chem. 2015 (28), 4769-4774 (2015).

M. Kobayashi and K.-y. Akiba, Organometallics 33 (5), 1218-1226 (2014).

M. Hojo, Y. Kondo, K. Zei, K. Okamura, Z. Chen, and M. Kobayashi, Bull. Chem. Soc. Jpn. 87 (1), 98-109 (2014).

T. Yoshikawa, M. Kobayashi, A. Fujii, and H. Nakai, J. Phys. Chem. B 117 (18), 5565-5573 (2013).

P. Saparpakorn, M. Kobayashi, and H. Nakai, Bull. Chem. Soc. Jpn. 86 (1), 67-74 (2013).

P. Saparpakorn, M. Kobayashi, S. Hannongbua, and H. Nakai, Int. J. Quantum Chem. 113 (4), 510-517 (2013).

T. Yoshikawa, M. Kobayashi, and H. Nakai, Int. J. Quantum Chem. 113 (3), 218-223 (2013).

M. Kobayashi, T. Touma, and H. Nakai, J. Chem. Phys. 136 (8), 084108 (2012).

M. Tarumi, M. Kobayashi, and H. Nakai, Int. J. Quantum Chem. 113 (3), 239-244 (2013).

P3.
Development of Divide-and-Conquer Quantum Chemical Code for Biomolecules and Nano Materials

M. Kobayashi, P. Saparpakorn, and H. Nakai, 31st Annual Conference of Japan Society for Simulation Technology, 330-333 (2012).

H. Nakai and M. Kobayashi, Proc. Comput. Sci. 4, 1145-1150 (2011).

R3.
ナノ科学のための分割統治量子化学計算法
(Divide-and-Conquer Quantum Chemical Calculation Method for Nano-Science)

小林正人(M. Kobayashi), 中井浩巳(H. Nakai), ナノ学会会報(Bull. Nano Sci. Tech.) 9 (2), 85-89 (2011).

M. Kobayashi and H. Nakai, in "Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications", Ed. by M.G. Papadopoulos, R. Zalesny, P.G. Mezey, and J. Leszczynski (2011, Springer), pp.97-127.

T. Touma, M. Kobayashi, and H. Nakai, Theor. Chem. Acc. 130 (4-6), 701-709 (2011).

M. Katouda, M. Kobayashi, H. Nakai, and S. Nagase, J. Comput. Chem. 32 (13), 2756-2764 (2011).

M. Kobayashi, T. Kunisada, T. Akama, D. Sakura, and H. Nakai, J. Chem. Phys. 134 (3), 034105 (2011).

M. Kobayashi, T. Yoshikawa, and H. Nakai, Chem. Phys. Lett. 500 (1-3), 172-177 (2010).

M. Kobayashi, Á. Szabados, H. Nakai, and P. R. Surján, J. Chem. Theory Comput. 6 (7), 2024-2033 (2010).

R1.
化学の領域を広げる巨大分子の電子状態計算
(Electronic Structure Calculations of Giant Molecules Expand the Field of Chemistry)

小林正人(M. Kobayashi), 中井浩巳(H. Nakai), 化学(Chemistry) 64 (1), 12-16 (2009).

M. Kobayashi and H. Nakai, Int. J. Quantum Chem. 109 (10), 2227-2237 (2009).

14.
分割統治(DC)電子状態計算プログラムのGAMESSへの実装
(Implementation of Divide-and-Conquer (DC) Electronic Structure Code to GAMESS Program Package)

小林正人(M. Kobayashi), 赤間知子(T. Akama), 中井浩巳(H. Nakai), J. Comput. Chem. Jpn. 8 (1), 1-12 (2009).

P1.
分割統治法に基づく線形スケーリング手法の開発
(Development of Linear-Scaling Techniques Based on Divide-and-Conquer Method)

中井浩巳(H. Nakai), 赤間知子(T. Akama), 小林正人(M. Kobayashi), DV-Xα研究協会会報(Bull. Soc. Discrete Var. Xα) 21 (1,2), 47-54 (2008).

T. Tsuchimochi, M. Kobayashi, A. Nakata, Y. Imamura, and H. Nakai, J. Comput. Chem. 29 (14), 2311-2316 (2008).

T. Akama, A. Fujii, M. Kobayashi, and H. Nakai, Mol. Phys. 105 (19-22), 2799-2804 (2007).

T. Akama, M. Kobayashi, and H. Nakai, J. Comput. Chem. 28 (12), 2003-2012 (2007).

K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, and H. Nakai, Chem. Phys. Lett. 433 (4-6), 409-415 (2007).

M. Kobayashi, T. Akama, and H. Nakai, J. Chem. Phys. 125 (20), 204106 (2006).

M. Kobayashi and H. Nakai, Chem. Phys. Lett. 420 (1-3), 250-255 (2006).

M. Katouda, M. Kobayashi, H. Nakai, and S. Nagase, J. Theor. Comput. Chem. 4 (1), 139-149 (2005).

H. Nakai and M. Kobayashi, Chem. Phys. Lett. 388 (1-3), 50-54 (2004).

Ph.D. Thesis