Tetsuya TAKETSUGU

Professor, Quantum Chemistry Laboratory, Department of Chemistry, Faculty of Science, Hokkaido University Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University N10-W8, Kita-ku, Sapporo 060-0810 Japan

Profile

Mar. 1989	B. S., Faculty of Engineering, The University of Tokyo
Mar. 1991	M. S., Graduate School of Engineering, The University of Tokyo
Mar. 1994	Ph.D., Graduate School of Engineering, The University of Tokyo (Prof. T. Hirano)
Sep. 1994	Postdoctoral Researcher, Iowa State University (Prof. Mark S. Gordon)
Apr. 1995	JSPS Fellow PD (up to Nov. 1995)
Nov. 1995	Assistant Professor, Graduate School of Engineering, The University of Tokyo (Prof. K. Hirao)
Apr. 1999	Associate Professor, Faculty of Science, Ochanomizu University
Jul. 2000	Visiting Professor, University of Cambridge (Prof. David J. Wales, Up to Jan. 2001)
Apr. 2005	Professor, Faculty of Science, Hokkaido University
Apr. 2009	Visiting Professor, Institute for Molecular Science (up to Mar. 2010)
Sep. 2012	Project Professor, Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University (up to Mar. 2022)
Apr. 2015	GREEN Leader, Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), NIMS (up to Mar. 2019)
Apr. 2018	Dean, Graduate School of Chemical Sciences and Engineering, Hokkaido University (up to Mar. 2020)
Oct. 2018	PI, Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University

Award

Mar. 2019	The Chemical Society of Japan The CSJ Award for Creative Work “Ab Initio Elucidation of Electronically-Excited Reaction Processes and Dynamics”
Feb. 2021	The Hokkaido University President’s Award for Excellence in Research and Education for AY2020
Sep. 2024	The 15th Award of the Japan Society for Molecular Science “Deepening the Understanding of Chemical Reaction Dynamics Based on the Concept of Reaction Pathways”

Publications

• 2024
• 2023
• 2022
• 2021
• 2020
• 2019
• 2018
• 2017
• 2016
• 2015
• 2014
• 2013
• 2012
• 2011
• 2010
• 2009
• 2008
• 2007
• 2006
• 2005
• 2004
• 2003
• 2002
• 2001
• 2000
• 1999
• 1998
• 1997
• 1996
• 1995
• 1994
• 1993

2024

(323)	Boron-Induced Transformation of Ultrathin Au Films into Two-Dimensional Metallic Nanostructures Alexei Preobrajenski, Nikolay Vinogradov, David Duncan, Tien-Lin Lee, Mikhail Tsitsvero, Tetsuya Taketsugu, and Andrey Lyalin Nature Communications, in press. (press release, open access)
(322)	Acceleration of Reaction Space Projector Analysis Using Combinatorial Optimization: Application to Organic Chemical Reactions Lihao Qu, Takuro Tsutsumi, Yuriko Ono, and Tetsuya Taketsugu J. Chem. Theory Comput., in press. (Supplementary Cover Art)
(321)	Low-Dimensional Projection of Reactivity Classes in Chemical Reaction Dynamics Using Supervised Dimensionality Reduction Ryoichi Tanaka, Yuta Mizuno, Takuro Tsutsumi, Mikito Toda, Tetsuya Taketsugu, and Tamiki Komatsuzaki J. Chem. Phys., 161, 154103 (2024).
(320)	Optical force and torque in near-field excitation of C3H6: A first-principles study using RT-TDDFT Risa Amano, Daisuke Nishizawa, Tetsuya Taketsugu, and Takeshi Iwasa J. Chem. Phys., 161, 124110 (2024). (press release)
(319)	Electrocatalytic Ammonia Oxidation to Nitrite and Nitrate with NiOOH-Ni Hanwen Liu, Cheng-Jie Yang, Chung-Li Dong, Jiashu Wang, Xin Zhang, Andrey Lyalin, Tetsuya Taketsugu, Zhiqi Chen, Daqin Guan, Xiaomin Xu, Zongping Shao, Zhenguo Huang Adv. Energy Mater., 2401675 (2024). (press release, open access)
(318)	Near-field induced local excitation dynamics of Na10 and Na10-N2 from real-time TDDFT Daisuke Nishizawa, Risa Amano, Tetsuya Taketsugu, and Takeshi Iwasa J. Chem. Phys., 161, 054309 (2024). (press release)
(317)	Molecular Dynamics-Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry Keisuke Tashiro, Yuki Ide, Tetsuya Taketsugu, Kazuaki Ohara, Kentaro Yamaguchi, Masato Kobayashi, and Yasuhide Inokuma Advanced Theory and Simulations, 2400691 (2024).
(316)	Unveiling the Nature of Chemical Bonds in Real-Space Takeshi Hara, Masatoshi Hasebe, Takao Tsuneda, Toshio Naito, Yuiga Nakamura, Naoyuki Katayama, Tetsuya Taketsugu, and Hiroshi Sawa J. Am. Chem. Soc., 146, 23825–23830 (2024). (front cover)
(315)	Singlet Fission as the Gateway to Triplet Generation in Heavy Atom-Free Organic Molecules Takao Tsuneda and Tetsuya Taketsugu J. Phys. Chem. Lett., 15, 6676−6684 (2024).
(314)	Chiral Tetrakis Eu(III) Complexes with Ammonium Cations for Improved Circularly Polarized Luminescence Makoto Tsurui, Ryohei Takizawa, Yuichi Kitagawa, Mengfei Wang, Masato Kobayashi, Tetsuya Taketsugu, and Yasuchika Hasegawa Angew. Chem. Int. Ed., e202405584 (2024).
(313)	Guest-Responsive Near-Infrared-Luminescent Metal-Organic Cage Organized by Porphyrin Dyes and Yb(III) Complexes Shota Hosoya, Sunao Shoji, Takayuki Nakanishi, Masato Kobayashi, Mengfei Wang, Koji Fushimi, Tetsuya Taketsugu, Yuichi Kitagawa, and Yasuchika Hasegawa Inorg. Chem., 63, 10108–10113 (2024).
(312)	An Encompassed Representation of Timescale Hierarchies in First-order Reaction Network Yutaka Nagahata, Masato Kobayashi, Mikito Toda, Satoshi Maeda, Tetsuya Taketsugu, and Tamiki Komatsuzaki Proc. Natl. Acad. Sci., 121, e2317781121 (2024). (press release)
(311)	Advanced Theoretical Design of Light-Driven Molecular Rotary Motors: Enhancing Thermal Helix Inversion and Visible-Light Activation Weiliang Shi, Jianzheng Ma, Chenwei Jiang, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 26, 15672-15680 (2024).
(310)	Piperazine based pH-responsive cyanine dyes for cancer cells photoacoustic imaging Koki Tsuchiya, Hideo Takakura, Kohei Nakajima, Naoya Ieda, Takashi Kaneko, Takeshi Hirasawa, Masato Kobayashi, Yoshihisa Yamaoka, Miya Ishihara, Tetsuya Taketsugu, and Mikako Ogawa J. Photochem. Photobio. A: Chemistry, 453, 115634 (2024).
(309)	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 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 J. Comput. Chem. Jpn., 23, 33-36 (2024).
(308)	Development of a red-shifted photosensitizer for near-infrared photoimmunotherapy of cancer Yuto Goto, Kanta Ando, Hideo Takakura, Kohei Nakajima, Masato Kobayashi, Osamu Inanami, Tetsuya Taketsugu, and Mikako Ogawa J. Photochem. Photobio., 20, 100230 (2024). (open access)
(307)	Defect passivation in methylammonium/bromine free inverted perovskite solar cells using charge-modulated molecular bonding Dhruba B. Khadka, Yasuhiro Shirai, Masatoshi Yanagida, Hitoshi Ota, Andrey Lyalin, Tetsuya Taketsugu, and Kenjiro Miyano Nature Communications, 15, 882 (2024). (open access)
(306)	Theoretical Design and Synthesis of Caged Compounds Using X‐ Ray‐Triggered Azo Bond Cleavage Koki Ogawara, Osamu Inanami, Hideo Takakura, Kenichiro Saita, Kohei Nakajima, Sonu Kumar, Naoya Ieda, Masato Kobayashi, Tetsuya Taketsugu, and Mikako Ogawa Advanced Science, 2306586 (2024). (open access)
(305)	Ultrafast Raman observation of the perpendicular intermediate phantom state of stilbene photoisomerization Hikaru Kuramochi, Takuro Tsutsumi, Kenichiro Saita, Zhengrong Wei, Masahisa Osawa, Pardeep Kumar, Li Liu, Satoshi Takeuchi, Tetsuya Taketsugu, and Tahei Tahara Nature Chemistry, 16, 22-27 (2024). (press release, front cover)
(304)	Singlet fission initiating organic photosensitizations Takao Tsuneda and Tetsuya Taketsugu Scientific Reports, 14, 829 (2024). (open access)
(303)	Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, and Tetsuya Taketsugu J. Comput. Chem., 45, 552-562 (2024). (front cover)

2023

(302)	Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine Takao Tsuneda and Tetsuya Taketsugu J. Phys. Chem. Lett., 14, 11587–11596 (2023).
(301)	A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermo-Responsive Gearshift in the Crystalline Solid Mingoo Jin, Ryunosuke Kitsu, Natsumi Hammyo, Ayana Sato-Tomita, Motohiro Mizuno, Alexander Mikherdov, Mikhail Tsitsvero, Andrey Lyalin, Tetsuya Taketsugu, and Hajime Ito J. Am. Chem. Soc., 145, 27512–27520 (2023).
(300)	On-Surface Synthesis of Multiple Cu Atom-Bridged Organometallic Oligomers Kewei Sun, Kazuma Sugawara, Andrey Lyalin, Yusuke Ishigaki, Kohei Uosaki, Oscar Custance, Tetsuya Taketsugu, Takanori Suzuki, and Shigeki Kawai ACS Nano, 17, 24355–24362 (2023).
(299)	Reproducing reaction route map on the shape space from its quotient by complete nuclear permutation-inversion group Hiroshi Teramoto, Takuya Saito, Masamitsu Aoki, Burai Murayama, Masato Kobayashi, Takenobu Nakamura, and Tetsuya Taketsugu J. Chem. Theory Comput., 19, 5886–5896 (2023).
(298)	Total and orbital density-based analyses of molecules revealing long-range interaction regions Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, and Takao Tsuneda J. Comput. Chem., 44, 2391-2403 (2023).
(297)	Dimetal-Binding Scaffold 2-(Pyridin-2-yl)imidazo[1,5-b]pyridazine-7-ylidene: Synthesis of Trinuclear Heterobimetallic Complexes Involving Gold–Metal Interactions Akito Kitabayashi, Yuriko Ono, Tetsuya Taketsugu, Masaya Sawamura, and Kosuke Higashida Chem. Eur. J., 29, e202301673 (2023).
(296)	Designing main-group catalysts for low-temperature methane combustion by ozone Shunsaku Yasumura, Kenichiro Saita, Takumi Miyakage, Ken Nagai, Kenichi Kon, Takashi Toyao, Zen Maeno, Tetsuya Taketsugu, and Ken-ichi Shimizu Nature Communications, 14, 3926 (2023).
(295)	Ab Initio Calculations on Structure and Stability of BN/CC Isosterism in Azulene Mohamed A. Abdel-Rahman, Kamal A. Soliman, Safwat Abdel-Azeim, Ahmed M. El-Nahas, Tetsuya Taketsugu, Takahito Nakajima, and Asmaa B. El-Meligy Scientific Reports, 13, 10260 (2023).
(294)	Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology Burai Murayama, Masato Kobayashi, Masamitsu Aoki, Suguru Ishibashi, Takuya Saito, Takenobu Nakamura, Hiroshi Teramoto, and Tetsuya Taketsugu J. Chem. Theory Comput., 19, 5007–5023 (2023).
(293)	Computational survey of humin formation from 5-(hydroxymethyl)furfural under basic condition Keisuke Tashiro, Masato Kobayashi, Kiyotaka Nakajima, and Tetsuya Taketsugu RSC Advances, 13, 16293-16299 (2023).
(292)	Key factors for connecting silver-based icosahedral superatoms by vertex sharing Sayuri Miyajima, Sakiat Hossain, Ayaka Ikeda, Taiga Kosaka, Tokuhisa Kawawaki, Yoshiki Niihori, Takeshi Iwasa, Tetsuya Taketsugu, and Yuichi Negishi Commun. Chem., 6, 57 (2023). (press release)
(291)	Size Dependent Electrocatalytic Activities of h-BN for Oxygen Reduction Reaction to Water Hung Cuong Dinh, Ganesan Elumalai, Hidenori Noguchi, Andrey Lyalin, Tetsuya Taketsugu, and Kohei Uosaki J. Chem. Phys., 158, 134713 (2023). (Editor’s Pick)
(290)	Time-dependent Hartree-Fock-Bogoliubov method for molecular systems: An alternative excited-state methodology including static electron correlation Masatsugu Nishida, Tomoko Akama, Masato Kobayashi, and Tetsuya Taketsugu Chem. Phys. Lett., 816, 140386 (2023).
(289)	Real-time observation of the Woodward-Hoffmann rule for 1,3-cyclohexadiene by femtosecond soft X-ray transient absorption Taro Sekikawa, Nariyuki Saito, Yutaro Kurimoto, Nobuhisa Ishii, Tomoya Mizuno, Teruto Kanai, Jiro Itatani, Kenichiro Saita, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 25, 8497-8506 (2023). {press release)
(288)	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 小林正人，米山亮，能條小夜子，田代啓介，武次徹也 J. Comput. Chem. Jpn., 21, 96-98 (2023).
(287)	Theoretical Investigation of Copper Clusters using the Electron Propagator Theory Anjani Nandan Pandey, Tetsuya Taketsugu, and Raman K. Singh J. Chem. Sci., 135, 27 (2023).
(286)	A novel pH-Dependent sensor for recognition of strontium ions in water: A hierarchically structured mesoporous architectonics I. G. Alhindawy, D. A. Tolan, E. A. Elsheh, W. A. El-Said, S. M. Abdelwahab, H. I. Mira, T. Taketsugu, V. P. Utgikar, A. M. El-Nahas, and A. O. Youssef Talanta, 253, 124064 (2023).
(285)	Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons Masato Kobayashi, Yuta Oba, Tomoko Akama, and Tetsuya Taketsugu J. Math. Chem. (a special issue dedicated to Prof. Janos Pipek), 61, 322–334 (2023).

2022

(284)	Singlet fission initiating triplet generations of BODIPY derivatives through π-stacking: A theoretical study Takao Tsuneda and Tetsuya Taketsugu Scientific Reports, 12, 19714 (2022).
(283)	Multi-State Energy Landscape for Photoreaction of Stilbene and Dimethyl-stilbene Takuro Tsutsumi, Yuriko Ono, and Tetsuya Taketsugu J. Chem. Theory Comput., 18, 7483-7495 (2022). (Supplementary Cover Art)
(282)	Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry Takao Tsuneda, Hiroki Sumitomo, Masatoshi Hasebe, Takuro Tsutsumi, and Tetsuya Taketsugu J. Comput. Chem., 44, 93-104 (2022).
(281)	Theoretical Study of Carbon Isotope Effects in the Nonclassical Carbonyl Cation CO/[M(CO)n]+ (M = Cu, Ag, Au; n = 1-4) Yuriko Ono, Takuro Tsutsumi, Yu Harabuchi, Tetsuya Taketsugu, and Yasuhiko Fujii Chem. Phys. Lett. (Molecular Structure and Dynamics: Commemorative Issue in Honor of Professor Kozo Kuchitsu), 806, 140008 (2022).
(280)	Ligand release of silicon phthalocyanine dyes triggered by X-ray irradiation Hideo Takakura, Shino Matsuhiro, Osamu Inanami, Masato Kobayashi, Kenichiro Saita, Masaki Yamashita, Kohei Nakajima, Motofumi Suzuki, Naoki Miyamoto, Tetsuya Takatsugu, and Mikako Ogawa Org. Biomol. Chem., 20, 7270-7277 (2022).
(279)	Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions Shuichi Ebisawa, Takuro Tsutsumi, and Tetsuya Taketsugu J. Chem. Phys., 157, 084118 (2022). (Special Topics on Nature of the Chemical Bond).
(278)	Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of TbIII Coordination Polymers Through Ancillary Ligand Modifications Yuichi Kitagawa, Ryoma Moriake, Tomoko Akama, Koki Saitou, Kota Aikawa, Sunao Shoji, Koji Fushimi, Masato Kobayashi, Tetsuya Taketsugu, and Yasuchika Hasegawa ChemPlusChem, e202200151 (6 pages) (2022). (front cover)
(277)	Identifying substrate-dependent chemical bonding nature at molecule/metal interfaces using vibrational sum frequency generation spectroscopy and theoretical calculations Ben Wang, Mikio Ito, Min Gao, Hidenori Noguchi, Kohei Uosaki, and Tetsuya Taketsugu J. Phys. Chem. C, 126, 11298-11309 (2022).
(276)	Excited states of metal-adsorbed dimethyl disulfide: A TDDFT study with cluster model Keijiro Toda, Yoshihiro Hirose, Emiko Kazuma, Yousoo Kim, Tetsuya Taketsugu, and Takeshi Iwasa J. Phys. Chem. A, 126, 4191-4198 (2022).
(275)	Superior Multielectron-Transferring Energy Storage by π-d Conjugated Frameworks Dong Xia, Ken Sakaushi, Andrey Lyalin, Keisuke Wada, Sonu Kumar, Marco Amores, Hiroaki Maeda, Sono Sasaki, Tetsuya Taketsugu, and Hiroshi Nishihara Small, 18, 2202861 (12 pages) (2022). (selected in Hot Topic: Carbon, Graphite, and Graphene) (front cover)
(274)	Doping-Mediated Energy-Level Engineering of M@Au12 Superatoms (M = Pd, Pt, Rh, Ir) for Efficient Photoluminescence and Photocatalysis Haru Hirai, Shinjiro Takano, Takuya Nakashima, Takeshi Iwasa, Tetsuya Taketsugu, and Tatsuya Tsukuda Angew. Chem. Int. Ed., 61, e202207290 (2022).
(273)	Asymmetric Lumino-Transformer: Circularly Polarized Luminescence of Chiral Eu(III) Coordination Polymer with Phase-Transition Behavior Makoto Tsurui, Yuichi Kitagawa, Sunao Shoji, Hitomi Ohmagari, Miki Hasegawa, Masayuki Gon, Kazuo Tanaka, Masato Kobayashi, Tetsuya Taketsugu, Koji Fushimi, and Yasuchika Hasegawa J. Phys. Chem. B, 126, 3799–3807 (2022). (Supplementary Cover Art)
(272)	Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A DFT/TDDFT Study Asmaa El-Meligy, Safinaz El-Demerdash, Mohamed Abdel-Rahman, Mohamed A. M. Mahmoud, Tetsuya Taketsugu, and Ahmed El-Nahas ACS Omega, 7, 14222-14238 (2022).
(271)	Dynamically hidden reaction paths in the reaction of CF3+ + CO Kohei Oda, Takuro Tsutsumi, Srihari Keshavamurthy, Kenji Furuya, P. B. Armentrout, and Tetsuya Taketsugu ACS Physical Chemistry Au, 2, 388–398 (2022). (front cover)
(270)	Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes based on Reduced-Dimension Space Takuro Tsutsumi, Yuriko Ono, and Tetsuya Taketsugu Topics in Current Chemistry (New Horizon in Computational Chemistry Software), 380, 19 (2022).
(269)	Axial-ligand-cleavable silicon phthalocyanines triggered by near-infrared light toward design of photosensitizers for photoimmunotherapy Hideo Takakura, Shino Matsuhiro, Masato Kobayashi, Yuto Goto, Mei Harada, Tetsuya Taketsugu, Mikako Ogawa J. Photochem. Photobiol. A: Chem., 426, 113749 (2022).
(268)	Catalytic oxidative dehydrogenation of light alkanes over oxygen functionalized hexagonal boron nitride Sonu Kumar, Andrey Lyalin, Zhenguo Huang, and Tetsuya Taketsugu ChemistrySelect, 7, e202103795 (2022).
(267)	Cubically cage-shaped mesoporous ordered silica for simultaneous visual detection and removal of uranium ions from contaminated seawater Dina A. Tolan, Emad Elshehy, Waleed El-Said, Tetsuya Taketsugu, Kazunari Yoshizawa, Ahmed El-Nahas, Ali Kamali, and Amr Abdelkader Microchimica Acta, 189, 3 (2022).
(266)	Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement Shuichi Ebisawa, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 24, 3532-3545 (2022). (selected as 2021 PCCP HOT Articles) (inside front cover)

2021

(265)	Hydration, Prediction of the pKa and Infrared Spectroscopic Study of Sulfonated Polybenzophenone (SPK) Block-Copolymer Hydrocarbon Membranes and Comparisons to Nafion Soni Singh, Tetsuya Taketsugu, and Raman Singh ACS Omega, 6, 32739–32748 (2021).
(264)	Reply to the ‘Comment on “Theoretical investigations on hydrogen peroxide decomposition in aquo”‘ by W. H. Koppenol, Phys. Chem. Chem. Phys., 2021, 23, DOI: 10.1039/D1CP03545B Takao Tsuneda and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 23, 26006-26008 (2021).
(263)	Visualization of reaction route map and dynamical trajectory in reduced dimension Takuro Tsutsumi, Yuriko Ono, and Tetsuya Taketsugu Chem. Commun. (Feature Article), 57, 11734-11750 (2021). (front cover)
(262)	One-to-one correspondence between reaction pathways and reactive orbitals Masatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, and Takao Tsuneda J. Chem. Theory Comput., 17, 6901–6909 (2021).
(261)	Structural Characterization of Nickel Doped Aluminum Oxide Cations by Cryogenic Ion Trap Vibrational Spectroscopy Yake Li, Mark C. Babin, Sreekanta Debnath, Takeshi Iwasa, Sonu Kumar, Tetsuya Taketsugu, Knut R. Asmis, Andrey Lyalin, and Daniel M. Neumark J. Phys. Chem. A, 125, 9527–9535 (2021).
(260)	Switching the relaxation pathway by steric effects in conjugated dienes Tateharu Tentaku, Ryunosuke Atobe, Takuro Tsutsumi, Sota Satoh, Yu Harabuchi, Tetsuya Taketsugu, and Taro Sekikawa J. Phys. B: At. Mol. Opt. Phys. (Special issue: Ultrafast Science: Dynamics from Experiment and Theory), 54, 174004 (2021).
(259)	Barium Oxide Encapsulating Cobalt Nanoparticles Supported on Magnesium Oxide: Active Non-noble Metal Catalyst for Ammonia Synthesis under Mild Reaction Conditions Katsutoshi Sato, Shin-ichiro Miyahara, Kotoko Tsujimaru, Yuichiro Wada, Takaaki Toriyama, Tomokazu Yamamoto, Syo Matsumura, Koji Inazu, Hirono Mohri, Takeshi Iwasa, Tetsuya Taketsugu, and Katsutoshi Nagaoka ACS Catal., 11, 13050–13061 (2021).
(258)	Honeycomb Boron on Al(111): from the Concept of Borophene to the Two-Dimensional Boride Alexei Preobrajenski, Andrey Lyalin, Tetsuya Taketsugu, Nikolay Vinogradov, and Alexander Vinogradov ACS Nano, 15, 15153–15165 (2021).
(257)	A Comparative Study of Structural, Electronic, and Optical Properties of Thiolated Gold Clusters with Icosahedral vs Face-Centered Cubic Cores Maho Miyamoto, Tetsuya Taketsugu, and Takeshi Iwasa J. Chem. Phys., 155, 094304 (2021).
(256)	Catalytic functionalization of hexagonal boron nitride for oxidation and epoxidation reactions by molecular oxygen Min Gao, Ben Wang, Takao Tsuneda, Andrey Lyalin, and Tetsuya Taketsugu J. Phys. Chem. C, 125, 19219–19228 (2021).
(255)	Single-molecule laser nanospectroscopy with micro–electron volt energy resolution Hiroshi Imada, Miyabi Imai-Imada, Kuniyuki Miwa, Hidemasa Yamane, Takeshi Iwasa, Yusuke Tanaka, Naoyuki Toriumi, Kensuke Kimura, Nobuhiko Yokoshi, Atsuya Muranaka, Masanobu Uchiyama, Tetsuya Taketsugu, Yuichiro K. Kato, Hajime Ishihara, and Yousoo Kim Science, 373, 95-98 (2021). (press release)
(254)	Photoluminescence of Doped Superatoms M@Au12 (M = Ru, Rh, Ir) Homoleptically Capped by (Ph2)PCH2P(Ph2): Efficient Room-Temperature Phosphorescence from Ru@Au12 Shinjiro Takano, Haru Hirai, Takuya Nakashima, Takeshi Iwasa, Tetsuya Taketsugu, and Tatsuya Tsukuda J. Am. Chem. Soc. (Communication), 143, 10560-10564 (2021).
(253)	[Ag23Pd2(PPh3)10Cl7]0: A New Family of Synthesizable Bi-icosahedral Superatomic Molecules Sakiat Hossain, Sayuri Miyajima, Takeshi Iwasa, Ryo Kaneko, Taishu Sekine, Ayaka Ikeda, Tokuhisa Kawawaki, Tetsuya Taketsugu, and Yuichi Negishi J. Chem. Phys., 155, 024302 (2021).
(252)	Mechanism of 2,6-Dichloro-4,4’-bipyridine-Catalyzed Diboration of Pyrazines Involving a Bipyridine-Stabilized Boryl Radical Toshimichi Ohmura, Yohei Morimasa, Tomoya Ichino, Yusuke Miyake, Yasujiro Murata, Michinori Suginome, Kunihiko Tajima, Tetsuya Taketsugu, and Satoshi Maeda Bull. Chem. Soc. Jpn., 94, 1894-1902 (2021). (BCSJ Award Article)
(251)	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 小林正人，藤森俊和，武次徹也 J. Comput. Chem. Jpn., 20, 48-59 (2021).
(250)	Heterocyclic Ring-Opening of Nanographene on Au(111) Kewei Sun, Kazuma Sugawara, Andrey Lyalin, Yusuke Ishigaki, Kohei Uosaki, Tetsuya Taketsugu, Takanori Suzuki, and Shigeki Kawai Angew. Chem. Int. Ed., 60, 9427-9432 (2021).
(249)	Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory Toshikazu Fujimori, Masato Kobayashi, and Tetsuya Taketsugu J. Comput. Chem., 40, 620–629 (2021).
(248)	Catalytic Activity of Gold Clusters Supported on h-BN/Au(111) Surface for Hydrogen Evolution Reaction Min Gao, Maki Nakahara, Andrey Lyalin, and Tetsuya Taketsugu J. Phys. Chem. C (Virtual Special Issue, “Metal Clusters, Nanoparticles, and the Physical Chemistry of Catalysis”), 125, 1334–1344 (2021).
(247)	Coordination geometrical effect on LMCT-depended energy transfer processes of luminescent Eu(III) complexes Pedro Paulo Ferreira da Rosa, Shiori Miyazaki, Haruna Sakamoto, Yuichi Kitagawa, Kiyoshi Miyata,Tomoko Akama, Masato Kobayashi, Koji Fushimi, Ken Onda, Tetsuya Taketsugu, and Yasuchika Hasegawa J. Phys. Chem. A, 125, 209–217 (2021). (Supplementary Cover Art)
(246)	Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o‑Nitrophenol Yuki Nitta, Oliver Schalk, Hironori Igarashi, Satoi Wada, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, and Taro Sekikawa J. Phys. Chem. Lett., 12, 674–679 (2021). (press release)
(245)	Theoretical method for near-field Raman spectroscopy with multipolar Hamiltonian and real-time-TDDFT: Application to on- and off-resonance tip-enhanced Raman spectroscopy Masato Takenaka, Tetsuya Taketsugu, and Takeshi Iwasa J. Chem. Phys., 154, 024104 (2021).
(244)	Effects of Support Materials and Ir Loading on Catalytic N2O Decomposition Properties Catalysis Communications Satoshi Hinokuma, Takeshi Iwasa, Yoshihiro Kon, Tetsuya Taketsugu, and Kazuhiko Sato Catal. Comm., 149, 106208 (2021).
(243)	Geometric Analysis of Anharmonic Downward Distortion Following Paths Shuichi Ebisawa, Takuro Tsutsumi, and Tetsuya Taketsugu J. Comput. Chem., 42, 27-39 (2021). (front cover)
(242)	Boron nitride for enhanced oxidative dehydrogenation of ethylbenzene Rui Han, Jiangyong Diao, Sonu Kumar, Andrey Lyalin, Tetsuya Taketsugu, Gilberto Casillas, Christopher Richardson, Feng Liu, Chang Won Yoon, Hongyang Liu, Xudong Sun, and Zhenguo Huang J. Energy Chem., 57, 477-484 (2021).

2020

(241)	N2O Decomposition Properties of Ru Catalysts Supported on Various Oxide Materials and SnO2 Satoshi Hinokuma, Takeshi Iwasa, Yoshihiro Kon, Tetsuya Taketsugu, and Kazuhiko Sato Scientific Reports, 10, 21605 (2020).
(240)	All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH Yusuke Kondo, Yuri Goto, Masato Kobayashi, Tomoko Akama, Takeshi Noro, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 22, 27157-27162 (2020).
(239)	Visualization of dynamics effect: projection of on-the-fly trajectories to the subspace spanned by the static reaction path network Takuro Tsutsumi, Yuriko Ono, Zin Arai, and Tetsuya Taketsugu J. Chem. Theory Comput., 16, 4029–4037 (2020).
(238)	Ammonia Combustion Properties of Copper Oxides-based Honeycomb and Granular Catalysts Satoshi Hinokuma, Takeshi Iwasa, Kento Araki, Yusuke Kawabata, Shun Matsuki, Tetsuya Sato, Yoshihiro Kon, Tetsuya Taketsugu, Kazuhiko Sato, and Masato Machida J. Jpn. Petrol. Inst., 63, 274-281 (2020).
(237)	Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation Masato Kobayashi, Mei Harada, Hideo Takakura, Kanta Ando, Yuto Goto, Takao Tsuneda, Mikako Ogawa, and Tetsuya Taketsugu ChemPlusChem, 85, 1959-1963 (2020). (front cover, press release)
(236)	A quantum chemical study of substituent effects on CN bond in aryl isocyanide molecules adsorbed on the Pt surface Ben Wang, Min Gao, Kohei Uosaki, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 22, 12200-12208 (2020).
(235)	Combined Computational Quantum Chemistry and Classical Electrodynamics Approach for Surface Enhanced Infrared Absorption Spectroscopy Masato Takenaka, Tetsuya Taketsugu, and Takeshi Iwasa J. Chem. Phys., 152, 164103 (2020).
(234)	Trajectory on-the-fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone Yusuke Ootani, Aya Satoh, Yu Harabuchi, and Tetsuya Taketsugu J. Comput. Chem., 41, 1549-1556 (2020).
(233)	Chitosan, magnetite, silicon dioxide, and graphene oxide nanocomposites: Synthesis, characterization, efficiency as cisplatin drug delivery, and DFT calculations Ahmed S. Abdel-Bary, Dina A. Tolan, Mostafa Y. Nassar, Tetsuya Taketsugu and Ahmed M. El-Nahas Int. J. Biol. Macromol., 154, 621-633 (2020).
(232)	Effect of O2 adsorption on the termination of Li-O2 batteries discharge Jiade Li, Min Gao, Shengfu Tong, Cuiping Luo, Huaiyong Zhu, Tetsuya Taketsugu, Kohei Uosaki, and Mingmei Wu Electrochimica Acta, 340, 135977 (2020).
(231)	Photo-Induced Pyramidal Inversion Behavior of Phosphines Involved with the Aggregation-Induced Emission (AIE) Behavior Takashi Machida, Takashi Iwasa, Tetsuya Taketsugu, Kazuki Sada, and Kenta Kokado Chemistry – A European J., 26, 8028-8034 (2020). (front cover)
(230)	Single-molecule resonance Raman effect in a plasmonic nanocavity Rafael B. Jaculbia, Hiroshi Imada, Kuniyuki Miwa, Takeshi Iwasa, Masato Takenaka, Bo Yang, Emiko Kazuma, Norihiko Hayazawa, Tetsuya Taketsugu, and Yousoo Kim Nature Nanotechnology, 15, 105-110 (2020).
(229)	Observations and theories of quantum effects in proton transfer electrode processes Ken Sakaushi, Andrey Lyalin, and Tetsuya Taketsugu Current Opinion in Electrochemistry, 19, 96-105 (2020).

2019

(228)	Surface adsorption model calculation database and its application to activity prediction of heterogeneous catalysts Masato Kobayashi, Haruka Onoda, Yusuke Kuroda, and Tetsuya Taketsugu J. Comput. Chem. Jpn., 18, 251-253 (2019).
(227)	Single-Phase Borophene on Ir(111): Formation, Structure and Decoupling from the Support Nikolay A. Vinogradov, Andrey Lyalin, Tetsuya Taketsugu, Alexander S. Vinogradov, and Alexei Preobrajenski ACS Nano, 13, 14511-14518 (2019).
(226)	Roles of silver nanoclusters in surface-enhanced Raman spectroscopy Takao Tsuneda, Takeshi Iwasa, and Tetsuya Taketsugu J. Chem. Phys., 151, 094102 (2019).
(225)	Anharmonic Vibrational Computations with a Quartic Force Field for Curvilinear Coordinates Yu Harabuchi, Ryosuke Tani, Nuwan DeSilva, Bosiljka Njegic, Mark S. Gordon, and Tetsuya Taketsugu J. Chem. Phys., 151, 064104 (2019).
(224)	Additive-Dependent Iptycene Incorporation in Polyanilines: Insights into the Pentiptycene Clipping Effect and the Polymerization Mechanism Wei Shyang Tan, Ting-Yin Lee, Sheng-Fang Tseng, Ying-Feng Hsu, Masanori Ebina, Tetsuya Taketsugu, Shin-Jong Huang, and Jye-Shane Yang J. Chin. Chem. Soc. (a special issue dedicated to Shie-Ming Peng), 66, 1141-1156 (2019).
(223)	Synthesis of polyaminophosphonic acid-functionalized poly(glycidyl methacrylate) for the efficient sorption of La(III) and Y(III) Ahmed A. Galhoum, Emad A. Elshehy, Dina A. Tolan, Ahmed M. El-Nahas, Tetsuya Taketsugu, Kaoru Nishikiori, Takaya Akashi, Asmaa S. Morshedy, and Eric Guibal Chem. Eng. J., 375, 121932 (2019).
(222)	Suppression of Pyrite Oxidation by Ferric-catecholate Complexes: An Electrochemical Study Xinlong Li, Min Gao, Naoki Hiroyoshi, Carlito Baltazar Tabelin, Tetsuya Taketsugu, and Mayumi Ito Minerals Eng., 138, 226-237 (2019).
(221)	Photoluminescence Properties of [Core+exo]-Type Au6 Clusters: Insights into the Effect of Ligand Environments on the Excitation Dynamics Yukatsu Shichibu, Mingzhe Zhang, Takeshi Iwasa, Yuriko Ono, Tetsuya Taketsugu, Shun Omagari, Takayuki Nakanishi, Yasuchika Hasegawa, and Katsuaki Konishi J. Phys. Chem. C, 123, 6934–6939 (2019).
(220)	Low-lying Excited States of hqxcH and Zn-hqxc Complex: Toward Understanding Intramolecular Proton Transfer Emission Masanori Ebina, Yusuke Kondo, Takeshi Iwasa, and Tetsuya Taketsugu Inorg. Chem., 58, 4686–4698 (2019).
(219)	Ammonia-rich combustion and ammonia combustive decomposition properties of various supported catalysts Satoshi Hinokuma, Kento Araki, Takeshi Iwasa, Saaya Kiritoshi, Yusuke Kawabata, Tetsuya Taketsugu, and Masato Machida Catal. Commun., 123, 64-68 (2019).
(218)	Ab initio surface hopping molecular dynamics on the dissociative recombination of CH3+ Tetsuya Taketsugu and Yuta Kobayashi Comp. Theo. Chem. (Special Issue on Non-Adiabatic Dynamics), 1150, 1-9 (2019).
(217)	The Role of Nitrogen-doping and the Effect of the pH on the Oxygen Reduction Reaction on Highly Active Nitrided Carbon Sphere Catalysts Markus Eckardt, Ken Sakaushi, Andrey Lyalin, Maximilian Wassner, Nicola Hüsing, Tetsuya Taketsugu, and Rolf Jürgen Behm Electrochimica Acta, 299, 736-748 (2019).
(216)	Soft X-ray Li-K and Si-L2,3 Emission from Crystalline and Amorphous Lithium Silicides in Lithium-ion Batteries Anode Andrey Lyalin, Vladimir G. Kuznetsov, Akira Nakayama, Igor V. Abarenkov, Ilya I. Tupitsyn, Igor E. Gabis, Kohei Uosaki, and Tetsuya Taketsugu J. Electrochem. Soc., 166, A5362-A5368 (2019).
(215)	Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13 Takeshi Iwasa, Takaaki Sato, Makito Takagi, Min Gao, Andrey Lyalin, Masato Kobayashi, Ken-ichi Shimizu, Satoshi Maeda, and Tetsuya Taketsugu J. Phys. Chem. A, 123, 210-217 (2019).
(214)	CO2 Adsorption on Ti3O6ˉ: A Novel Carbonate Binding Motif Sreekanta Debnath, Xiaowei Song, Matias Fagiani, Marissa Weichman, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Wieland Schöllkopf, Andrey Lyalin, Daniel Neumark, and Knut Asmis J. Phys. Chem. C (Hans-Joachim Freund and Joachim Sauer Festschrift issue), 123, 8439–8446 (2019).
(213)	金・銀・銅クラスターの安定構造，異性化反応経路，およびNO解離反応経路の探索とその電子物性 Yusuke Kondo, Rina Takahara, Hirono Mohri, Makito Takagi, Satoshi Maeda, Takeshi Iwasa, and Tetsuya Taketsugu J. Comput. Chem. Jpn., 18, 64-69 (2019).
(212)	Dispersion Interaction and Crystal Packing Realize the Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives Yusuke Kuroda, Masato Kobayashi, and Tetsuya Taketsugu Chem. Lett., 48, 137-139 (2019).
(211)	First principles calculations toward understanding SERS of 2,2′-bipyridyl adsorbed on Au, Ag and Au-Ag alloy Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balčytis, Saulius Juodkazise, and Yoshiaki Nishijima J. Comput. Chem., 40, 925-932 (2019).
(210)	Ab initio surface hopping excited-state molecular dynamics approach on the basis of spin-orbit coupled states: An application to the A-band photodissociation of CH3I Muneaki Kamiya and Tetsuya Taketsugu J. Comput. Chem. (Special Issue: Memorial Festschrift for Keiji Morokuma), 40, 456-463 (2019).

2018

(209)	Supported binary CuOx−Pt catalysts with high activity and thermal stability for the combustion of NH3 as a carbon-free energy source Saaya Kiritoshi, Takeshi Iwasa, Kento Araki, Yusuke Kawabata, Tetsuya Taketsugu, Satoshi Hinokuma, and Masato Machida RSC Advances, 8, 41491-41498 (2018).
(208)	Quantum-to-Classical Transition of Proton-Transfer in Potential-Induced Dioxygen Reduction Ken Sakaushi, Andrey Lyalin, Tetsuya Taketsugu, and Kohei Uosaki Phys. Rev. Lett., 121, 236001 (2018). (press release)
(207)	Theoretical investigations on hydrogen peroxide decomposition in aquo Takao Tsuneda and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 20, 24992-24999 (2018).
(206)	Spiral Eu(III) Coordination Polymers with Circularly Polarized Luminescence Yasuchika Hasegawa, Yui Miura, Yuichi Kitagawa, Satoshi Wada, Takayuki Nakanishi, Koji Fushimi, Tomohiro Seki, Hajime Ito, Takeshi Iwasa, Tetsuya Taketsugu, Masayuki Gon, Kazuo Tanaka, Yoshiki Chujo, Shingo Hattori, Masanobu Karasawa, and Kazuyuki Ishii Chem.Commun., 54, 10695-10697 (2018).
(205)	On-the-fly molecular dynamics study of the excited-state branching reaction of α-methyl-cis-stilbene Takuro Tsutsumi, Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, and Tetsuya Taketsugu Chem. Phys. (Wolfgang Domcke Festschrift special issue), 515, 564-571 (2018).
(204)	Microscopic Electrode Processes in the Four-Electron Oxygen Reduction on Highly Active Carbon-Based Electrocatalysts Ken Sakaushi, Markus Eckardt, Andrey Lyalin, Tetsuya Taketsugu, R. Jürgen Behm, and Kohei Uosaki ACS Catalysis, 8, 8162-8176 (2018). (press release)
(203)	Visualization of the Intrinsic Reaction Coordinate and Global Reaction Route Map by Classical Multidimensional Scaling Takuro Tsutsumi, Yuriko Ono, Zin Arai, and Tetsuya Taketsugu J. Chem. Theory Comput., 14, 4263-4270 (2018).
(202)	Defect-induced efficient dry reforming of methane over two-dimensional Ni/h-boron nitride nanosheet catalysts Yang Cao, Phornphimon Maitarad, Min Gao, Tetsuya Taketsugu, Hongrui Li, Tingting Yan, Liyi Shi, and Dengsong Zhang App. Catal. B: Environ., 238, 51-60 (2018).
(201)	Lithiation Products of a Silicon Anode Based on Soft X-ray Emission Spectroscopy: A Theoretical Study Andrey Lyalin, Vladimir G. Kuznetsov, Akira Nakayama, Igor V. Abarenkov, Ilya I. Tupitsyn, Igor E. Gabis, Kohei Uosaki, and Tetsuya Taketsugu J. Phys. Chem. C, 122, 11096-11108 (2018).
(200)	Insights into Geometries, Stabilities, Electronic Structures, Reactivity Descriptors, and Magnetic Properties of Bimetallic NimCun-m (m = 1, 2; n = 3-13) Clusters: Comparison with Pure Copper Clusters Raman K. Singh, Takeshi Iwasa, and Tetsuya Taketsugu J. Comput. Chem., 39, 1878-1889 (2018).
(199)	Different Photoisomerization Routes Found in the Structural Isomers of Hydroxy Methylcinnamate Sin-nosuke Kinoshita, Yasunori Miyazaki, Masataka Sumida, Yuuki Onitsuka, Hiroshi Kohguchi, Yoshiya Inokuchi, Nobuyuki Akai, Takafumi Shiraogawa, Masahiro Ehara, Kaoru Yamazaki, Yu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, and Takayuki Ebata Phys. Chem. Chem. Phys., 20, 17583-17598 (2018).
(198)	Time-Dependent Density Functional Theory Study on Higher Low-Lying Excited States of Au25(SR)18– Masanori Ebina, Takeshi Iwasa, Yu Harabuchi, and Tetsuya Taketsugu J. Phys. Chem. C, 122, 4097-4104 (2018).
(197)	Synthesis of armchair graphene nanoribbons from the 10,10′-dibromo-9,9′-bianthracene molecules on Ag(111): the role of organometallic intermediates Konstantin A. Simonov, Alexander V. Generalov, Alexander S. Vinogradov, Gleb I. Svirskiy, Attilio A. Cafolla, Cormac McGuinness, Tetsuya Taketsugu, Andrey Lyalin, Nils Mårtensson, and Alexei B. Preobrajenski Scientific Reports, 8, 3506 (2018).
(196)	All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects Yusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, and Tetsuya Taketsugu J. Comput. Chem., 39, 964-972 (2018).
(195)	Automated error control in divide-and-conquer self-consistent field calculations Masato Kobayashi, Toshikazu Fujimori, and Tetsuya Taketsugu J. Comput. Chem., 39, 909-916 (2018). (front cover)
(194)	Twist of C=C Bond Plays a Crucial Role for Quenching of AIE-Active Tetraphenylethene Derivatives in Solution Kenta Kokado, Takashi Machida, Takeshi Iwasa, Tetsuya Taketsugu, and Kazuki Sada J. Phys. Chem. C, 122, 245–251 (2018).
(193)	Analyses of trajectory on-the-fly based on the global reaction route map Takuro Tsutsumi, Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 20, 1364-1372 (2018). (selected as 2018 PCCP HOT Articles)
(192)	Theoretical study of initial reactions of amine (CH3)nNH(3-n) (n = 1, 2, 3) with ozone Ayako Furuhama, Takashi Imamura, Satoshi Maeda, and Tetsuya Taketsugu Chem. Phys. Lett., 692, 111-116 (2018).
(191)	Fundamental peak disappears upon binding of noble gas: a case of vibrational spectrum of PtCO in argon matrix Yuriko Ono, Kiyoshi Yagi, Toshiyuki Takayanagi, and Tetsuya Taketsugu Phys. Chem. Chem. Phys. (Special issue: Complex molecular systems: supramolecules, biomolecules and interfaces), 20, 3296-3302 (2018). (selected as 2018 PCCP HOT Articles)
(190)	Oxygen Reduction Reaction Catalyzed by Small Gold Cluster on h-BN/Au(111) Support Andrey Lyalin, Kohei Uosaki, and Tetsuya Taketsugu Electrocatalysis, 9, 182-188 (2018).

2017

(189)	Optical readout of hydrogen storage in films of Au and Pd Yoshiaki Nishijima, Shogo Shimizu, Keisuke Kurihara, Yoshikazu Hashimoto, Hajime Takahashi, Armandas Balcytis, Gediminas Seniutinas, Shinji Okazaki, Jurga Juodkazyte, Takeshi Iwasa, Tetsuya Taketsugu, Yoriko Tominaga, Saulius Juodkazis Optics Express, 25, 24081-24092 (2017).
(188)	Solvent Effect on the Excited-State Double Proton Transfer Mechanism in 7-Azaindole Dimer: A TDDFT Study with Polarizable Continuum Model Xue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 19, 23289-23301 (2017).
(187)	Excess Charge Driven Dissociative Hydrogen Adsorption on Ti2O4ˉ Xiaowei Song, Matias R. Fagiani, Sreekanta Debnath, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Sandy Gewinner, Wieland Schöllkopf, Knut R. Asmis, and Andrey Lyalin Phys. Chem. Chem. Phys., 19, 23154-23161 (2017).
(186)	Enhanced Luminescence of Asymmetrical Seven-coordinate EuIII Complexes Including LMCT Perturbation Kei Yanagisawa, Yuichi Kitagawa, Takayuki Nakanishi, Tomohiro Seki, Tomoko Akama, Masato Kobayashi, Tetsuya Taketsugu, Hajime Ito, Koji Fushimi, and Yasuchika Hasegawa Eur. J. Inorg. Chem., 2017, 3843–3848 (2017).
(185)	Global search for low-lying crystal structures using the artificial force induced reaction method: A case study on carbon Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, and Satoshi Maeda Phys. Rev. B, 95, 184110 (2017).
(184)	A Luminescent Mechanochromic 9-Anthryl Gold(I) Isocyanide Complex with an Emission Maximum at 900 nm after Mechanical Stimulation Tomohiro Seki, Noriaki Tokodai, Shun Omagari, Takayuki Nakanishi, Yasuchika Hasegawa, Takeshi Iwasa, Tetsuya Taketsugu, and Hajime Ito J. Am. Chem. Soc. (Communication), 139, 6514–6517 (2017).
(183)	Autocatalytic Cycle in Autoxidation of Triethylborane Ryohei Uematsu, Chihiro Saka, Yosuke Sumiya, Tomoya Ichino, Tetsuya Taketsugu, and Satoshi Maeda Chem. Commun., 53, 7302-7305 (2017).
(182)	Exploring the Full Catalytic Cycle of Rhodium(I)BINAP-Catalysed Isomerisation of Allylic Amines: A Graph Theory Approach for Path Optimisation Takayoshi Yoshimura, Satoshi Maeda, Tetsuya Taketsugu, Masaya Sawamura, Keiji Morokuma, and Seiji Mori Chemical Science, 8, 4475–4488 (2017).
(181)	Transition-Metal-Free Boryl Substitution using Silylboranes and Alkoxy Bases Eiji Yamamoto, Satoshi Maeda, Tetsuya Taketsugu, and Hajime Ito Synlett, 28, 1258-1267 (2017).
(180)	Combined Gradient Projection / Single Component Artificial Force Induced Reaction (GP/SC-AFIR) Method for an Efficient Search of Minimum Energy Conical Intersection (MECI) Geometries Yu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda Chem. Phys. Lett., 674, 141–145 (2017).
(179)	Two-Dimensional Corrugated Porous Carbon-, Nitrogen-Framework/Metal Heterojunction for Efficient Multi-Electron Transfer Processes with Controlled Kinetics Ken Sakaushi, Andrey Lyalin, Satoshi Tominaka, Tetsuya Taketsugu, and Kohei Uosaki ACS Nano, 11, 1770-1779 (2017). (press release)
(178)	Interface Effects in Hydrogen Elimination Reaction from Isopropanol by Ni13 Cluster on θ-Al2O3(010) Surface Andrey Lyalin, Ken-Ichi Shimizu, and Tetsuya Taketsugu J. Phys. Chem. C, 121, 3488–3495 (2017).
(177)	Isomerization in Gold Clusters upon O2 Adsorption Min Gao, Daisuke Horita, Yuriko Ono, Andrey Lyalin, Satoshi Maeda, and Tetsuya Taketsugu J. Phys. Chem. C (Mark Gordon Festschrift issue), 121, 2661–2668 (2017).
(176)	Full Rate Constant Matrix Contraction Method for Obtaining Branching Ratio of Unimolecular Decomposition Yosuke Sumiya, Tetsuya Taketsugu, and Satoshi Maeda J. Comput. Chem., 38, 101-109 (2017).
(175)	Atomically thin hexagonal boron nitride nanofilm for Cu protection: The importance of film perfection Majharul Haque Khan, Sina S. Jamali, Andrey Lyalin, Paul J. Molino, Lei Jiang, Hua Kun Liu, Tetsuya Taketsugu, and Zhenguo Huang Adv. Mater., 29, 1603937 (2017).

2016

(174)	Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene Upon S0 → S1 Excitation Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, Satoshi Takeuchi, Tahei Tahara, and Tetsuya Taketsugu J. Phys. Chem. A, 120, 8804–8812 (2016).
(173)	Ab initio Molecular Dynamics Study of H2 Formation Inside POSS Compounds. 2. The Effect of an Encapsulated Hydrogen Molecule Takako Kudo, Tetsuya Taketsugu, and Mark S. Gordon J. Phys. Chem. A (Mark Gordon Festschrift issue), 120, 8699–8715 (2016).
(172)	Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-type Phosphorus Compound: A Theoretical Prediction Guixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, and Shigeyoshi Sakaki J. Am. Chem. Soc. (Communication), 138, 13481–13484 (2016).
(171)	Multi-Step Intersystem Crossing Pathways in Cinnamate-Based UV-B Sunscreens Kaoru Yamazaki, Yasunori Miyazaki, Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda, Yoshiya Inokuchi, Shin-nosuke Kinoshita, Masataka Sumida, Yuuki Onitsuka, Hiroshi Kohguchi, Masahiro Ehara, and Takayuki Ebata J. Phys. Chem. Lett., 7, 4001-4007 (2016).
(170)	Highly Efficient Electrochemical Hydrogen Evolution Reaction at Insulating Boron Nitride Nanosheet on Inert Gold Substrate Kohei Uosaki, Ganesan Elumalai, Hung Cuong Dinh, Andrey Lyalin, Tetsuya Taketsugu, and Hidenori Noguchi Scientific Reports, 6, 32217 (2016).
(169)	Divide-and-Conquer Hartree–Fock–Bogoliubov Method and Its Application to Conjugated Diradical Systems Masato Kobayashi and Tetsuya Taketsugu Chem. Lett., 45, 1268-1270 (2016).
(168)	Structural dynamics of photochemical reactions probed by time-resolved photoelectron spectroscopy using high harmonic pulse Ryo Iikubo, Taro Sekikawa, Yu Harabuchi, and Tetsuya Taketsugu Faraday Discuss., 194, 147-160 (2016).
(167)	Theoretical study on mechanism of the photochemical ligand substitution of fac-[ReI(bpy)(CO)3(PR3)]+ complex Kenichiro Saita, Yu Harabuchi, Tetsuya Taketsugu, Osamu Ishitani, and Satoshi Maeda Phys. Chem. Chem. Phys., 18, 17557-17564 (2016).
(166)	When inert becomes active: fascinating route for catalyst design Andrey Lyalin, Min Gao, and Tetsuya Taketsugu Chem. Rec., 16, 2324–2337 (2016).
(165)	Theoretical Study of Hydrogenation Catalysis of Phosphorus Compound and Prediction of Catalyst with High Activity and Wide Application Scope Guixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, and Shigeyoshi Sakaki ACS Catal., 6, 4859–4870 (2016).
(164)	Artificial Force Induced Reaction (AFIR) Method for Exploring Quantum Chemical Potential Energy Surfaces Satoshi Maeda, Yu Harabuchi, Makito Takagi, Tetsuya Taketsugu, and Keiji Morokuma Chem. Rec., 16, 2232–2248 (2016).
(163)	Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent? Yu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda, Chem. Lett., 45, 940-942 (2016).
(162)	Core-Structure-Dependent Luminescence of Thiolato-Bridged Copper(I) Cluster Complexes Kotaro Shimada, Atsushi Kobayashi, Yuriko Ono, Hiroki Ohara, Tatsuya Hasegawa, Tetsuya Taketsugu, Eri Sakuda, Soichiro Akagi, Noboru Kitamura, and Masako Kato, J. Phys. Chem. C (Kohei Uosaki Festschrift issue), 120, 16002–16011 (2016).
(161)	Exploring the Mechanism of Ultrafast Intersystem Crossing in Re(I) Carbonyl Bipyridine Halide Complexes: Key Vibrational Modes and Spin-Vibronic Quantum Dynamics Yu Harabuchi, Julien Eng, Etienne Gindensperger, Tetsuya Taketsugu, Satoshi Maeda, and Chantal Daniel J. Chem. Theory Comput., 12, 2335–2345 (2016).
(160)	Generalized theoretical method for the interaction between arbitrary nonuniform electric field and molecular vibrations: Toward near-field infrared spectroscopy and microscopy Takeshi Iwasa, Masato Takenaka, and Tetsuya Taketsugu J. Chem. Phys., 144, 12416 (2016).
(159)	Long Range Functionalization of h-BN Monolayer by Carbon Doping Min Gao, Masashi Adachi, Andrey Lyalin, and Tetsuya Taketsugu J. Phys. Chem. C (Kohei Uosaki Festschrift issue), 120, 15993–16001 (2016).
(158)	Gold Nanoparticle Decoration of Insulating Boron Nitride Nanosheet on Inert Gold Electrode Towards an Efficient Electrocatalyst for the Reduction of Oxygen to Water Ganesan Elumalai, Hidenori Noguchi, Andrey Lyalin, Tetsuya Taketsugu, and Kohei Uosaki Electrochemistry Communications, 66 53–57 (2016).
(157)	Spin-orbit coupling effects on low-lying electronic states of PtCN/PtNC and PdCN/PdNC Yuriko Ono, Yusuke Kondo, Masato Kobayashi, and Tetsuya Taketsugu Chem. Lett., 45, 478-480 (2016).
(156)	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 小林正人, 黒田悠介, 秋葉欣哉, 武次徹也 J. Comput. Chem. Jpn., 14, 199-200 (2016).
(155)	Deciphering Time Scale Hierarchy in Reaction Networks Yutaka Nagahata, Satoshi Maeda, Hiroshi Teramoto, Takashi Horiyama, Tetsuya Taketsugu, and Tamiki Komatsuzaki J. Phys. Chem. B, 120, 1961–1971 (2016).
(154)	Contrasting ring-opening propensities in UV-excited α-pyrone and coumarin Daniel Murdock, Rebecca A. Ingle, Igor V. Sazanovich, Ian P. Clark, Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda, Andrew J. Orr-Ewing, and Michael N. R. Ashfold Phys. Chem. Chem. Phys., 18, 2629-2638 (2016).
(153)	Non-Totally Symmetric Trifurcation of an SN2 Reaction Pathway Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, and Mark S. Gordon J. Comput. Chem., 37, 487-493 (2016). (front cover)

2015

(152)	Kinetic Analysis for the Multistep Profiles of Organic Reactions: Significance of the Conformational Entropy on the Rate Constants of the Claisen Rearrangement Yosuke Sumiya, Yutaka Nagahata, Tamiki Komatsuzaki, Tetsuya Taketsugu, and Satoshi Maeda J. Phys. Chem. A, 119, 11641-11649 (2015).
(151)	Response to “Comment on ‘Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au5‘” [J. Chem. Phys. 143, 177101 (2015)] Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu J. Chem. Phys., 143, 177102 (2015).
(150)	From Graphene Nanoribbons on Cu (111) to Nanographene on Cu (110): Critical Role of Substrate Structure in the Bottom-Up Fabrication Strategy Konstantin A. Simonov, Nikolay A. Vinogradov, Alexander S. Vinogradov, Alexander V. Generalov, Elena M. Zagrebina, Gleb I. Svirskiy, Attilio A. Cafolla, Tomas Carpy, John P. Cunniffe, Tetsuya Taketsugu, Andrey Lyalin, Nils Mårtensson, and Alexei B. Preobrajenski ACS NANO, 9, 8997-9011 (2015).
(149)	Theoretical Study on the Ligand Coupling Reaction of Hypervalent Pentacoordinate Antimony Compounds Masato Kobayashi, Yusuke Kuroda, Kin-ya Akiba, and Tetsuya Taketsugu Bull. Chem. Soc. Jpn., 88, 1584-1590 (2015).
(148)	Exploration of Minimum Energy Conical Intersection Structures of Small Polycyclic Aromatic Hydrocarbons: Impact on the Size Dependence of Fluorescence Quantum Yields Yu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda Phys. Chem. Chem. Phys., 17, 22561-22565 (2015).
(147)	Second-order Møller-Plesset perturbation (MP2) theory at finite temperature: Relation with Surján’s density matrix MP2 and its application to linear-scaling divide-and-conquer method Masato Kobayashi and Tetsuya Taketsugu Theo. Chem. Acc. (Special Issue for Festschrift in honor of P. R. Surján), 134, 107 (2015).
(146)	Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C3v Geometrical Structures Kei Yanagisawa, Takayuki Nakanishi, Yuichi Kitagawa, Tomohiro Seki, Tomoko Akama, Masato Kobayashi, Tetsuya Taketsugu, Hajime Ito, Koji Fushimi, and Yasuchika Hasegawa Eur. J. Inorg. Chem., 2015, 4769-4774 (2015).
(145)	Analyses of bifurcation of reaction pathways on a global reaction route map: a case study of gold cluster Au5 Yu Harabuchi, Yuriko Ono, Satoshi Maeda, and Tetsuya Taketsugu J. Chem. Phys., 143, 014301 (2015).
(144)	Time-Resolved Photoelectron Spectroscopy of Dissociating 1,2-Butadiene Molecules by High Harmonic Pulses Ryo Iikubo, Takehisa Fujiwara, Taro Sekikawa, Yu Harabuchi, Sota Satoh, Tetsuya Taketsugu, and Yosuke Kayanuma J. Phys. Chem. Lett., 6, 2463-2468 (2015).
(143)	Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies Ryohei Uematsu, Eiji Yamamoto, Satoshi Maeda, Hajime Ito, and Tetsuya Taketsugu J. Am. Chem. Soc., 137, 4090–4099 (2015).
(142)	From Roaming Atoms to Hopping Surfaces: Mapping out Global Reaction Routes in Photochemistry Satoshi Maeda, Tetsuya Taketsugu, Koichi Ohno, and Keiji Morokuma J. Am. Chem. Soc. (Perspective), 137, 3433-3445 (2015).
(141)	Matrix site effects on vibrational frequencies of HXeCCH, HXeBr, and HXeI: a hybrid quantum-classical simulation Keisuke Niimi, Tetsuya Taketsugu, and Akira Nakayama Phys. Chem. Chem. Phys., 17, 7872-7880 (2015).
(140)	Reactivity of Gold Clusters in the Regime of Structural Fluxionality Min Gao, Andrey Lyalin, Makito Takagi, Satoshi Maeda, and Tetsuya Taketsugu J. Phys. Chem. C (Current Trends in Clusters and Nanoparticles Conference Special Issue), 119, 11120–11130 (2015).
(139)	HXeI and HXeH in Ar, Kr, and Xe Matrices: Experiment and Simulation Cheng Zhu, Keisuke Niimi, Tetsuya Taketsugu, Masashi Tsuge, Akira Nakayama, and Leonid Khriachtchev J. Chem. Phys., 142, 054305 (2015).
(138)	Assessment of Density Functionals for the Estimation of Enthalpies of Formation, Barrier Heights, and Ionization Potentials of Selected C1-C5 Oxygenates Ahmed M. El-Nahas, John M. Simmie, Ahmed H. Mangood, Kimihiko Hirao, Jong-Won Song, Mark A. Watson, Tetsuya Taketsugu, and Nobuaki Koga Mol. Phys. (Special Issue in Honour of Nicholas C. Handy), 113, 1630-1635 (2015).
(137)	Synthesis of Yellow and Red Fluorescent 1,3a,6a-Triazapentalene and Theoretical Investigation of Optical Properties Kosuke Namba, Ayumi Osawa, Akira Nakayama, Akane Mera, Fumi Tano, Yoshiro Chuman, Eri Sakuda, Tetsuya Taketsugu, Kazuyasu Sakaguchi, Noboru Kitamura, Keiji Tanino Chemical Science, 6, 1083-1093 (2015).
(136)	Intrinsic Reaction Coordinate: Calculation, Bifurcation, and Automated Search Satoshi Maeda, Yu Harabuchi, Yuriko Ono, Tetsuya Taketsugu, and Keiji Morokuma Int. J. Quantum Chem. (Special Issue: Theoretical Chemistry in Japan), 115, 258-269 (2015). (front cover)

2014

(135)	Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region Satoshi Maeda, Yu Harabuchi, Tetsuya Taketsugu, and Keiji Morokuma J. Phys. Chem. A (David R. Yarkony Festschrift special issue), 118, 12050–12058 (2014).
(134)	Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives Akira Nakayama, Shohei Yamazaki, and Tetsuya Taketsugu J. Phys. Chem. A, 118, 9429–9437 (2014).
(133)	Dynamics Simulations with Spin-Flip Time Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of Cis-Stilbene in pp* States Yu Harabuchi, Kristopher Keipert, Federico Zahariev, Tetsuya Taketsugu, and Mark S. Gordon J. Phys. Chem. A (David R. Yarkony Festschrift special issue), 118, 11987–11998 (2014).
(132)	Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma, and Koichi Ohno Bull. Chem. Soc. Jpn. (The Chemical Society of Japan Award for Young Chemists for 2012), 87, 1315-1334 (2014).
(131)	Ultrafast Relaxation Dynamics in trans-1,3-Butadiene Studied by Time-Resolved Photoelectron Spectroscopy with High Harmonic Pulses Ayumu Makida, Hironori Igarashi, Takehisa Fujiwara, Taro Sekikawa, Yu Harabuchi, and Tetsuya Taketsugu J. Phys. Chem. Lett., 5, 1760–1765 (2014).
(130)	Boron nitride nanosheet on gold as an electrocatalyst for oxygen reduction reaction – Theoretical suggestion and experimental proof Kohei Uosaki, Ganesan Elumalai, Hidenori Noguchi, Takuya Masuda, Andrey Lyalin, Akira Nakayama, and Tetsuya Taketsugu J. Am. Chem. Soc. (Communication), 136, 6542-6545 (2014). (press release)
(129)	Catalytic Transfer Hydrogenation by Trivalent Phosphorus Compound: Phosphorus-Ligand Cooperation Pathway or PIII/PV Redox Pathway? Guixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, and Shigeyoshi Sakaki Angew. Chem. Int. Ed., 53, 4633-4637 (2014).
(128)	Application of automated reaction path search methods to a systematic search of single-bond activation pathways catalyzed by small metal clusters: A case study on H-H activation by gold Min Gao, Andrey Lyalin, Satoshi Maeda, and Tetsuya Taketsugu J. Chem. Theory Comput., 10, 1623-1630 (2014).
(127)	Adsorption and Catalytic Activation of the Molecular Oxygen on the Metal Supported h-BN Andrey Lyalin, Akira Nakayama, Kohei Uosaki, and Tetsuya Taketsugu Topics in Catalysis (the special issue devoted to ISHHC-16), 57, 1032-1041 (2014).
(126)	Ab Initio Studies on the Photophysics of Uric Acid and its Monohydrates: Role of the Water Molecule Shohei Yamazaki, Shu-hei Urashima, Hiroyuki Saigusa, and Tetsuya Taketsugu J. Phys. Chem. A, 118, 1132-1141 (2014).
(125)	Vibrational Shifts of HXeCl in Matrix Environments Keisuke Niimi, Akira Nakayama, Yuriko Ono, and Tetsuya Taketsugu J. Phys. Chem. A, 118, 380-387 (2014).
(124)	Direct Pathway for Water Gas Shift Reaction in Gas Phase Yu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, and Koichi Ohno Chem. Lett., 43, 193-195 (2014).
(123)	Exploring Transition State Structures for Intramolecular Pathways by the Artificial Force Induced Reaction (AFIR) Method Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma J. Comput. Chem., 35, 166-173 (2014).
(122)	Multiple Reaction Pathways Operating in the Mechanism of Vinylogous Mannich-type Reaction Activated by a Water Molecule Ryohei Uematsu, Satoshi Maeda, and Tetsuya Taketsugu Chem. Asian J., 9, 305-312 (2014).

2013

(121)	Solvent Effects on the Ultrafast Nonradiative Deactivation Mechanisms of Thymine in Aqueous Solution: Excited-State QM/MM Molecular Dynamics Simulations Akira Nakayama, Gaku Arai, Shohei Yamazaki, and Tetsuya Taketsugu J. Chem. Phys., 139, 214304 (2013).
(120)	Functionalization of Monolayer h-BN by a Metal Support for the Oxygen Reduction Reaction Andrey Lyalin, Akira Nakayama, Kohei Uosaki, and Tetsuya Taketsugu J. Phys. Chem. C., 117, 21359-21370 (2013).
(119)	Automated search for minimum energy conical intersection geometries between the lowest two singlet states S0/S1-MECIs by the spin-flip TDDFT method Yu Harabuchi, Satoshi Maeda, Tetsuya Taketsugu, Noriyuki Minezawa, and Keiji Morokuma J. Chem. Theory Comput., 9, 4116-4123 (2013).
(118)	Photophysics of Cytosine Tautomers: New Insights into the Nonradiative Decay Mechanisms from MS-CASPT2 Potential Energy Calculations and Excited-state Molecular Dynamics Simulations Akira Nakayama, Yu Harabuchi, Shohei Yamazaki, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 15, 12322-12339 (2013).
(117)	Exploring Pathways of Photoaddition Reactions by Artificial Force Induced Reaction Method: A Case Study on the Paterno-Buchi Reaction Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma Z. Phys. Chem., 227, 1421-1433 (2013) (Milestones in Physical Chemistry: The Potential Energy Surface, from Eyring and Polanyi to the present day).
(116)	Nonprecious-metal-assisted Photochemical Hydrogen Production from ortho-Phenylenediamine Takeshi Matsumoto, Ho-Chol Chang, Masanori Wakizaka, Sho Ueno, Atsushi Kobayashi, Akira Nakayama, Tetsuya Taketsugu, and Masako Kato J. Am. Chem. Soc., 135, 8646-8654 (2013). (front cover)
(115)	A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ* excitation and an implication for the photoisomerization mechanism Yu Harabuchi, Moe Ishii, Akira Nakayama, Takeshi Noro, and Tetsuya Taketsugu J. Chem. Phys., 138, 064305 (2013).
(114)	CO oxidation on h-BN supported Au atom Min Gao, Andrey Lyalin, and Tetsuya Taketsugu J. Chem. Phys.,138, 034701 (2013).
(113)	Theoretical Prediction for Hexagonal BN Based Nanomaterials as Electrocatalyst for Oxygen Reduction Reaction Andrey Lyalin, Akira Nakayama, Kohei Uosaki, and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 15, 2809 – 2820 (2013).
(112)	Crystal Structure of Ruthenium Phthalocyanine with Di-Axial Monoatomic Ligand: Bis(triphenylphosphine)iminium Dichloro(phthalocyaninato(2-)) ruthenium(III) Derrick Ethelbhert Yu, Akira Kikuchi, Tetsuya Taketsugu and Tamotsu Inabe J. Chem., 2013, 486318 (2013).
(111)	Oxygen Activation and Dissociation on h-BN Supported Au Atoms Min Gao, Andrey Lyalin, and Tetsuya Taketsugu Int. J. Quantum Chem. (ISTCP VII special issue), 113, 443-452 (2013).

2012

(110)	Theoretical study on water-mediated excited-state multiple proton transfer in 7-azaindole: Significance of hydrogen bond rearrangement Xue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu J. Phys. Chem. A, 116, 10566-10573 (2012).
(109)	Trifurcation of the Reaction Pathway Yu Harabuchi, Akira Nakayama, and Tetsuya Taketsugu Comp. Theo. Chem., 1000, 70-74 (2012).
(108)	Exploring Potential Energy Surfaces of Large Systems with Artificial Force Induced Reaction in Combination with ONIOM and Microiteration Satoshi Maeda, Erika Abe, Miho Hatanaka, Tetsuya Taketsugu, and Keiji Morokuma J. Chem. Theory Comput. (Berny Schlegel Festschrif), 8, 5058-5063 (2012).
(107)	Automated Exploration of Photolytic Channels of HCOOH: Conformational Memory via Excited State Roaming Satoshi Maeda, Tetsuya Taketsugu, and Keiji Morokuma J. Phys. Chem. Lett., 3, 1900-1907 (2012).
(106)	Ab initio prediction of vibrational states of the HeCuF helium-containing complex Tomokazu Tanaka, Toshiyuki Takayanagi, Tetsuya Taketsugu, and Yuriko Ono Chem. Phys. Lett., 539-540, 15-18 (2012).
(105)	Photoreaction channels of the guanine-cytosine base pair explored by long-range corrected TDDFT calculations Shohei Yamazaki and Tetsuya Taketsugu Phys. Chem. Chem. Phys., 14, 8866-8877 (2012).
(104)	Catalytic Activity of Au and Au2 on h-BN Surface: Adsorption and Activation of O2 Min Gao, Andrey Lyalin, and Tetsuya Taketsugu J. Phys. Chem. C, 116, 9054-9062 (2012).
(103)	Theoretical Study of the Excited-State Double Proton Transfer in the (3-Methyl-7-Azaindole)-(7-Azaindole) Heterodimer Xue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu J. Comput. Chem., 33, 1701-1708 (2012).
(102)	Femtosecond Fluorescence Study of the Reaction Pathways and Nature of the Reactive S1 State of Cis-Stilbene Takumi Nakamura, Satoshi Takeuchi, Tetsuya Taketsugu, and Tahei Tahara Phys. Chem. Chem. Phys., 14, 6218-6225 (2012).
(101)	Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices Akira Nakayama, Keisuke Niimi, Yuriko Ono, and Tetsuya Taketsugu J. Chem. Phys., 136, 054506 (2012).
(100)	Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative Ab Initio Study Shohei Yamazaki and Tetsuya Taketsugu J. Phys. Chem. A., 116, 491-503 (2012).
(99)	Ab initio molecular dynamics approach to tunneling splitting in polyatomic molecules Yusuke Ootani and Tetsuya Taketsugu J. Comput. Chem., 33, 60-65 (2012).

2011

(98)	Role of the support effects on the catalytic activity of gold clusters: A density functional theory study Min Gao, Andrey Lyalin, and Tetsuya Taketsugu Catalysts (special issue on Gold Catalysts), 1, 18-39 (2011).
(97)	Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: ab initio Calculations Akira Nakayama and Tetsuya Taketsugu J. Phys. Chem. A, 115, 8808-8815 (2011).
(96)	A Significant Role of the Totally Symmetric Valley-Ridge Inflection Point in the Bifurcating Reaction Pathway Yu Harabuchi and Tetsuya Taketsugu Theo. Chem. Acc. (Prof. Nagase issue), 130, 305-315 (2011).
(95)	Concerted or Stepwise Mechanism? CASPT2 and LC-TDDFT Study of the Excited-State Double Proton Transfer in the 7-Azaindole Dimer Xue-fang Yu, Shohei Yamazaki, and Tetsuya Taketsugu J. Chem. Theory Comput., 7, 1006-1015 (2011).
(94)	Thermal Decomposition of 2-Butanol as a Potential Nonfossil Fuel: A Computational Study Ahmed M El-Nahas, Ahmed H. Mangood, Hikaru Takeuchi, and Tetsuya Taketsugu J. Phys. Chem. A, 115, 2837-2846 (2011).
(93)	Ab Initio Molecular Dynamics Study of the H2 Formation Inside POSS Compounds Takako Kudo, Tetsuya Taketsugu and Mark S. Gordon J. Phys. Chem. A, 115, 2679-2691 (2011).
(92)	A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface Andrey Lyalin and Tetsuya Taketsugu Faraday Discussions, 152, 185-201 (2011).

2010

(91)	Reactant Promoted Oxygen Dissociation on Gold Clusters Andrey Lyalin and Tetsuya Taketsugu J. Phys. Chem. Lett., 1, 1752-1757 (2010).
(90)	Formation of the Pd atomic chain in hydrogen atmosphere Manabu Kiguchi, Kunio Hashimoto, Yuriko Ono, Tetsuya Taketsugu, and Kei Murakoshi Phys. Rev. B, 81, 195401 (2010).
(89)	Ab Initio Study of Xe Adsorption on Graphene Li Sheng, Yuriko Ono, and Tetsuya Taketsugu J. Phys. Chem. C, 114, 3544-3548 (2010).
(88)	Adsorption of Ethylene on Neutral, Anionic and Cationic Gold Clusters Andrey Lyalin and Tetsuya Taketsugu J. Phys. Chem. C, 114, 2484-2493 (2010).
(87)	Theoretical study of Ar-MCO (M = Pd, Pt) Yuriko Taketsugu, Takeshi Noro, and Tetsuya Taketsugu Chem. Phys. Lett., 484, 139-143 (2010).

2009

(86)	Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state Yusuke Ootani, Kiminori Satoh, Akira Nakayama, Takeshi Noro, and Tetsuya Taketsugu J. Chem. Phys., 131, 194306 (2009).
(85)	Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations using an auxiliary potential energy surface Akira Nakayama, Tetsuya Taketsugu, and Motoyuki Shiga Chem. Lett., 38, 976-977 (2009).
(84)	Cooperative adsorption of O2 and C2H4 on small gold clusters Andrey Lyalin and Teteuya Taketsugu J. Phys. Chem. C (Letter), 113, 12930-12934 (2009).
(83)	Nonequilibrium Green’s Function Study on the Electronic Structure and Transportation Behavior of the Conjugated Molecular Junction: Terminal Connections and Intramolecular Connections Hongmei Liu, Wenbin Ni, Jianwei Zhao, Nan Wang, Yan Guo, Tetsuya Taketsugu, Manabu Kiguchi, and Kei Murakoshi J. Chem. Phys., 130, 244501 (2009).
(82)	Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution Daisuke Kina, Pooja Arora, Akira Nakayama, Takeshi Noro, Mark S. Gordon, and Tetsuya Taketsugu Int. J. Quantum Chem. (Prof Hirao issue), 109, 2308-2318 (2009).
(81)	Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface Akira Nakayama, Nanami Seki, and Tetsuya Taketsugu J. Chem. Phys., 130, 024107 (2009).
(80)	Variable magnetotransport properties in the TPP[Fe(Pc)L2]2 system (TPP = tetraphenylphosphonium, Pc = phthalocyaninato, L = CN, Cl, and Br) Derrick Ethelbhert C. Yu, Masaki Matsuda, Hiroyuki Tajima, Akira Kikuchi, Tetsuya Taketsugu, Noriaki Hanasaki, Toshio Naito, and Tamotsu Inabe J. Materials Chem., 19, 718-723 (2009).

2008

(79)	Spectroscopic Tracking of Structural Evolution in Ultrafast Stilbene Photoisomerization Satoshi Takeuchi, Sanford Ruhman, Takao Tsuneda, Mahito Chiba, Tetsuya Taketsugu, and Tahei Tahara Science, 322, 1073-1077 (2008).
(78)	Path-integral molecular dynamics simulations of BeO embedded in helium clusters: Formation of the stable HeBeO complex Haruki Motegi, Akira Kakizaki, Toshiyuki Takayanagi, Yuriko Taketsugu, Tetsuya Taketsugu, and Motoyuki Shiga Chem. Phys., 354, 38-43 (2008).
(77)	Ab initio QM/MM molecular dynamics study on the excited state hydrogen transfer of 7-azaindole in water solution Daisuke Kina, Akira Nakayama, Takeshi Noro, Tetsuya Taketsugu, and Mark S. Gordon J. Phys. Chem. A, 112, 9675-9683 (2008).
(76)	Accurate ab initio electronic structure calculations of the stable helium complex: HeBeO Toshiyuki Takayanagi, Haruki Motegi, Yuriko Taketsugu, and Tetsuya Taketsugu Chem. Phys. Lett., 454, 1-6 (2008).
(75)	Identification of the Matrix Shift: A Fingerprint for Neutral Neon Complex? Yuriko Taketsugu, Takeshi Noro, and Tetsuya Taketsugu J. Phys. Chem. A, 112, 1018-1023 (2008).
(74)	An ab initio molecular dynamics study on the dissociative recombination of HD2O+ + e– Megumi Kayanuma, Tetsuya Taketsugu, and Keisaku Ishii Theor. Chem. Acc. (Festschrift for Mark Gordon’s 65th birthday), 120, 191-198 (2008).

2007

(73)	Ab initio study of KN Keisaku Ishii, Tetsuya Taketsugu, and Koichi Yamashita J. Chem. Phys., 127, 194307 (2007).
(72)	Theoretical study of the simplest Xe-containing molecule: HXeH Toshiyuki Takayanagi, Tomoko Asakura, Kenta Takahashi, Yuriko Taketsugu, Tetsuya Taketsugu, and Takeshi Noro Chem. Phys. Lett., 446, 14-19 (2007).
(71)	Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction Valerie Rodriguez-Garcia, So Hirata, Kiyoshi Yagi, Kimihiko Hirao, Tetsuya Taketsugu, Igor Schweigert, and Mitsuo Tasumi J. Chem. Phys., 126, 124303 (2007).

2006

(70)	Theoretical prediction of noble gas compounds: Ng-Pd-Ng and Ng-Pt-Ng Yuriko Taketsugu, Tetsuya Taketsugu, and Takeshi Noro J. Chem. Phys., 125, 154308 (10 pages) (2006).
(69)	Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule Keisaku Ishii, Tetsuya Taketsugu, and Koichi Yamashita Chem. Phys. Lett., 427, 1-4 (2006).
(68)	Highly accurate potential energy and dipole moment surfaces for vibrational state calculations of methane Chikako Oyanagi, Kiyoshi Yagi, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 124, 064311 (8 pages) (2006).
(67)	Ab initio surface hopping simulation on dissociative recombination of H3O+ Megumi Kayanuma, Tetsuya Taketsugu, and Keisaku Ishii Chem. Phys. Lett, 418, 511-518 (2006).
(66)	Reduced-dimensionality and direct trajectory calculations for the C(3PJ) + NH2(2B1) reaction Toshiyuki Takayanagi and Tetsuya Taketsugu Chem. Phys. Lett., 417, 143-148 (2006).
(65)	Theoretical elucidation of the unusually high [HNC]/[HCN] abundance ratio in interstellar space: two-dimensional and two-state quantum wave packet dynamics study on the branching ratio of the dissociative recombination reaction HCNH+ + e– → HNC/HCN + H Keisaku Ishii, Asami Tajima, Tetsuya Taketsugu, and Koichi Yamashita Astrophys. J., 636, 927-931 (2006).

2005

(64)	Ab initio prediction of spectroscopic constants of CaN in the lowest 2Π, 4Σ–, 2Σ–, and 4Π electronic states: A potential candidate for the first calcium-bearing interstellar molecule Keisaku Ishii and Tetsuya Taketsugu Astrophys. J., 634, L201-L204 (2005).
(63)	Theoretical study of Pt-Ng and Ng-Pt-Ng (Ng = Ar, Kr, Xe) Yuriko Ono, Tetsuya Taketsugu, and Takeshi Noro J. Chem. Phys., 123, 204321 (5 pages) (2005).
(62)	An ab initio study of tunneling splittings in the water trimer Mariko Takahashi, Yumiko Watanabe, Tetsuya Taketsugu, and David J. Wales J. Chem. Phys., 123, 044302 (7 pages) (2005). Virtual Journal of Biological Physics Research, 10 (2005).
(61)	Ab initio prediction of spectroscopic constants of MgN in X4Σ– and a2Π electronic states: another potential candidate for a new Mg-bearing interstellar molecule Keisaku Ishii and Tetsuya Taketsugu Astrophys. J., 626, L33-L35 (2005).
(60)	A vibrational analysis of the 7-azaindole-water complex: anharmonicities using the quartic force field Tetsuya Taketsugu, Kiyoshi Yagi, and Mark S. Gordon Int. J. Quantum Chem., 104, 758-772 (2005). (Special issue: Modeling of Vibrational Spectroscopies)
(59)	Theoretical study of chemical binding of noble gas atom and transition metal complexes: Ng-NiCO, Ng-NiN2, Ng-CoCO (Ng = He-Xe) Yuriko Ono and Tetsuya Taketsugu in “The Nature of the Chemical Bond Revisited” ed by W. Linert (Monatsch. Chem. 136, Springer Verlag Wien) pp1087-1106 (2005).
(58)	Development of a three-dimensional ab initio potential energy surface for the He-Cl2(X) system and its application to solvation structures in the HenCl2 clusters Toshiyuki Takayanagi, Motoyuki Shiga, and Tetsuya Taketsugu J. Theo. & Comp. Chem. (APCTCC issue), 4, 197-207 (2005).

2004

(57)	Effect of out-of-plane vibration on the hydrogen atom transfer reaction in malonaldehyde Kiyoshi Yagi, Gennady V. Mil’nikov, Tetsuya Taketsugu, Kimihiko Hirao, and Hiroki Nakamura Chem. Phys. Lett., 397, 435-440 (2004).
(56)	Kinetic measurements for the reactions of ozone with crotonaldehyde and its methyl derivatives and calculations of transition-state theory Kei Sato, Bjorn Klotz, Tetsuya Taketsugu, and Toshiyuki Takayanagi Phys. Chem. Chem. Phys., 6, 3969-3976 (2004).
(55)	Ab initio vibrational state calculations with quartic force field: Applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6 Kiyoshi Yagi, Kimihiko Hirao, Tetsuya Taketsugu, Michael W. Schmidt, and Mark S. Gordon J. Chem. Phys., 121, 1383-1389 (2004).
(54)	The effect of fluorination: A crystallographic and computational study on mesogenic alkyl 4-[2-(perfluorooctyl)ethoxy]benzoates Megumi Yano, Tetsuya Taketsugu, Kayako Hori, Hiroaki Okamoto, and Shunsuke Takenaka Chem. Eur. J., 10, 3991-3999 (2004).
(53)	Theoretical study of Ar-CoCO Yuriko Ono and Tetsuya Taketsugu J. Phys. Chem. A, 108, 5464-5467 (2004).
(52)	The effect of spin-orbit coupling on fast neutral chemical reaction O(3P) + CH3 -> CH3O Kiyoshi Yagi, Toshiyuki Takayanagi, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 120, 10395-10403 (2004).
(51)	Ab initio direct trajectory simulation with nonadiabatic transitions on the dissociative recombination reaction of HCNH+ + e– → HNC/HCN + H Tetsuya Taketsugu, Asami Tajima, Keisaku Ishii, and Tsuneo Hirano Astrophys. J., 608, 323-329 (2004).
(50)	Theoretical study of Ng-NiN2(Ng = Ar, Ne, He) Yuriko Ono and Tetsuya Taketsugu J. Chem. Phys., 120, 6035-6040 (2004).
(49)	An ab initio study of tunneling splittings in the water dimer Yumiko Watanabe, Tetsuya Taketsugu, and David J. Wales J. Chem. Phys., 120, 5993-5999 (2004). Virtual Journal of Biological Physics Research, 7 (2004).
(48)	Simple and accurate method to evaluate tunneling splitting in polyatomic molecules Gennady V. Mil’nikov, Kiyoshi Yagi, Tetsuya Taketsugu, Hiroki Nakamura, and Kimihiko Hirao J. Chem. Phys., 120, 5036-5045 (2004).
(47)	Theoretical study of Ng-NiCO (Ng = Ar, Ne, He) Yuriko Ono and Tetsuya Taketsugu Chem. Phys. Lett., 385, 85-91 (2004).

2003

(46)	Theoretical determination of the spin-rovibronic spectrum of the A2Π Tetsuya Taketsugu, Keisaku Ishii, and Stuart Carter Chem. Phys. Lett., 380, 213-222 (2003).
(45)	Tunneling splitting in polyatomic molecules: application to malonaldehyde Gennady V. Mil’nikov, Kiyoshi Yagi, Tetsuya Taketsugu, Hiroki Nakamura, and Kimihiko Hirao J. Chem. Phys., 119, 10-13 (2003).
(44)	Theoretical study on the potential energy surfaces of CaNC and CaCN Keisaku Ishii, Tetsuya Taketsugu, and Tsuneo Hirano Chem. Phys. Lett., 374, 506-512 (2003).
(43)	Ab initio potential energy surface for vibrational state calculations of H2CO Kiyoshi Yagi, Chikako Oyanagi, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 118, 1653-1660 (2003).

2002

(42)	Direct trajectory simulation on the growth of carbon nanotubes Yuko Kumeda, Tetsuya Taketsugu, and Tsuneo Hirano Chem. Phys. Lett., 360, 149-154 (2002).
(41)	Theoretical study of rearrangements in water dimer and trimer Tetsuya Taketsugu and David J. Wales Mol. Phys., 100, 2793-2806 (2002).
(40)	Multireference perturbation study of ClF4+ Tetsuya Taketsugu and David J. Wales Phys. Chem. Chem. Phys., 4, 1722-1724 (2002).
(39)	A new analytic form of ab initio potential energy function: an application to H2O Kiyoshi Yagi, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 116, 3963-3966 (2002). Virtual Journal of Biological Physics Research, 3 (2002).

2001

(38)	Ab initio study of the ground and two low-lying electronic excited states of FeC Sachiko S. Itono, Tetsuya Taketsugu, Tsuneo Hirano, and Umpei Nagashima J. Chem. Phys., 115, 11213-11220, (2001).
(37)	Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics Kiyoshi Yagi, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 115, 10647-10655 (2001).
(36)	A variational determination of spin-rovibronic energy levels of MgNC in the A2Π state Tetsuya Taketsugu and Stuart Carter Chem. Phys. Lett., 340, 385-389 (2001).
(35)	Ab initio molecular orbital prediction of the Renner-Teller effect for the excited state 2Π of MgNC: re-interpretation of the laser-induced fluorescence spectrum based on the predicted spectroscopic constants Tina E. Odaka, Tetsuya Taketsugu, Tsuneo Hirano, and Umpei Nagashima J. Chem. Phys., 115, 1349-1354 (2001).
(34)	Theoretical study of first-row transition metal oxide cation Yoshihide Nakao, Kimihiko Hirao, and Tetsuya Taketsugu J. Chem. Phys., 114, 7935-7940 (2001).
(33)	An ab initio direct-trajectory study of the kinetic isotope effect on the bifurcating reaction Tetsuya Taketsugu and Yuko Kumeda J. Chem. Phys., 114, 6973-6982 (2001).
(32)	Theoretical study of the water activation by a cobalt cation: ab initio multireference theory versus density functional theory Yoshihide Nakao, Kimihiko Hirao, and Tetsuya Taketsugu J. Chem. Phys., 114, 5216-5223 (2001).
(31)	Stability of multiply charged anions of lanthanide hexafluorides LnF62- and LnF63- (Ln=Ce to Lu) Kou Takeda, Takashi Tsuchiya, Haruyuki Nakano, Tetsuya Taketsugu, and Kimihiko Hirao Theochem (Fraga special issue), 537, 107-115 (2001).
(30)	Theoretical study of nanotube growth in terms of frontier density distribution Yuko Kumeda, Yu Fukuhiro, Tetsuya Taketsugu, and Tsuneo Hirano Chem. Phys. Lett., 333, 29-35 (2001).

2000

(29)	Direct vibrational self-consistent field method: applications to H2O and H2CO Kiyoshi Yagi, Tetsuya Taketsugu, Kimihiko Hirao, and Mark S. Gordon J. Chem. Phys., 113, 1005-1017 (2000). Virtual Journal of Biological Physics Research, 1 (2000).
(28)	Isotope effect on bifurcating reaction path: valley-ridge inflection point in totally symmetric coordinate Yuko Kumeda and Tetsuya Taketsugu J. Chem. Phys., 113, 477-484 (2000).
(27)	Multidimensional tunneling dynamics on HSiOH cis-trans isomerization using ab initio potential energy surface Tetsuya Taketsugu, Naomitsu Watanabe, and Kimihiko Hirao Prog. Theor. Phys. Suppl., 138, 135-136 (2000).

1999

(26)	Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface Tetsuya Taketsugu, Naomitsu Watanabe, and Kimihiko Hirao J. Chem. Phys., 111, 3410-3419 (1999).
(25)	Theoretical study of ammonia activation by M+ (M = Sc, Ni, Cu) Yoshihide Nakao, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 110, 10863-10873 (1999).
(24)	Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX3 (Ln = La-Lu; X=Cl,F) Takashi Tsuchiya, Tetsuya Taketsugu, Haruyuki Nakano, and Kimihiko Hirao Theochem (Morokuma Special Issue), 461, 203-222 (1999).
(23)	Ab initio molecular orbital dynamic reaction path simulation of HNC → HCN isomerization reaction: election of the reaction mode in a thermally excited system Yuko Kumeda, Yumi Minami, Keiko Takano, Tetsuya Taketsugu, and Tsuneo Hirano Theochem, 458, 285-291 (1999).

1998

(22)	Theoretical study of CH4 photodissociation on Pd and Ni(111) surfaces Yoshinobu Akinaga, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 109, 11010-11017 (1998).
(21)	Dynamic reaction path study of SiH4 + F– → SiH4F– and the Berry pseudorotation with valley-ridge inflection Tetsuya Taketsugu, Takeshi Yanai, Kimihiko Hirao, and Mark S. Gordon Theochem (Huzinaga Special Issue), 451, 163-177 (1998).
(20)	Ab initio potential energy surface by modified Shepard interpolation: application to the CH3 + H2 → CH4 + H reaction Takeyuki Takata, Tetsuya Taketsugu, Kimihiko Hirao, and Mark S. Gordon J. Chem. Phys., 109, 4281-4289 (1998).

1997

(19)	A least-action variational method for determining tunneling paths in multidimensional system Tetsuya Taketsugu and Kimihiko Hirao J. Chem. Phys., 107, 10506-10514 (1997).
(18)	Theoretical study of bifurcating reaction paths Takeshi Yanai, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 107, 1137-1146 (1997).
(17)	Theoretical study of CH4 photodissociation on the Pt(111) surface Yoshinobu Akinaga, Tetsuya Taketsugu, and Kimihiko Hirao J. Chem. Phys., 107, 415-424 (1997).
(16)	Theoretical study on adsorption and proton-exchange reaction of H2O on H-form zeolite Nobuo Tajima, Tetsuya Taketsugu, and Kimihiko Hirao Chem. Phys., 218, 257-265 (1997).
(15)	An ab initio study of the reaction mechanism of Co+ + NH3 Tetsuya Taketsugu and Mark S. Gordon J. Chem. Phys., 106, 8504-8515 (1997).

1996

(14)	Approaches to bifurcating reaction path Tetsuya Taketsugu, Nobuo Tajima, and Kimihiko Hirao J. Chem. Phys., 105, 1933-1939 (1996).
(13)	Perturbation theory and dynamic reaction path analysis of intramolecular vibration mixing: an application to the case of H2O Tetsuya Taketsugu and Tsuneo Hirano J. Chem. Phys., 104, 6081-6088 (1996).
(12)	Interfacing electronic structure theory with dynamics Mark S. Gordon, Galina Chaban, and Tetsuya Taketsugu J. Phys. Chem., feature article, 100, 11512-11525 (1996).
(11)	Reaction path Hamiltonian based on a reaction coordinate and a curvature coordinate Tetsuya Taketsugu and Mark S. Gordon J. Chem. Phys., 104, 2834-2840 (1996).

1995

(10)	Dynamic reaction path analysis based on an intrinsic reaction coordinate Tetsuya Taketsugu and Mark S. Gordon J. Chem. Phys., 103, 10042-10049 (1995).
(9)	Dynamic reaction path study of SiH4 + H– → SiH5– and the Berry pseudorotation mechanism Tetsuya Taketsugu and Mark S. Gordon J. Phys. Chem., 99, 14597-14604 (1995).
(8)	Dynamic reaction coordinate analysis: an application to SiH4 + H– → SiH5– Tetsuya Taketsugu and Mark S. Gordon J. Phys. Chem., 99, 8462-8471 (1995).
(7)	Stability of small fullerenes Cn (n = 36, 40 and 60): a topological and molecular orbital approach Kuniko Nasu, Tetsuya Taketsugu, Takashi Nakano, Umpei Nagashima, and Haruo Hosoya Theo. Chim. Acta, 90, 75-86 (1995). (front cover)

1994

(6)	Vibration mixing: an application to the prediction of transition normal vibration mode Tsuneo Hirano, Tetsuya Taketsugu, and Yasuyuki Kurita J. Phys. Chem., 98, 6942-6949 (1994).
(5)	Vibration mixing in terms of normal modes Tsuneo Hirano, Tetsuya Taketsugu, and Yasuyuki Kurita J. Phys. Chem., 98, 6936-6941 (1994).
(4)	Bifurcation analysis in terms of 2nd-order Jahn-Teller effect Tetsuya Taketsugu and Tsuneo Hirano Theochem (WATOC issue), 310, 169-176 (1994).
(3)	Possibility of vibrational excitation by uniform electric field Tetsuya Taketsugu and Tsuneo Hirano Theochem, 309, 37-44 (1994).
(2)	A new type cusp for the SOMO and 2nd-HOMO interchanging transition state: a case found for the adsorption process of dimethylzinc onto the Se4Zn4 cation cluster Takashi Nakano, Tetsuya Taketsugu, and Tsuneo Hirano Theochem, 305, 111-115 (1994).

1993

(1)	Mechanism of bifurcation along the reaction path: an application in the case of thioformaldehyde Tetsuya Taketsugu and Tsuneo Hirano J. Chem. Phys., 99, 9806-9814 (1993).

著書・総説

(1) Theory of Chemical Reaction in terms of Normal Modes of Vibration
Tetsuya Taketsugu
Doctoral Thesis, The University of Tokyo, 146 pages (1994).

(2) 遷移状態の計算法とキーワード SADDLE,NLLSQ,TS 等の使用法
武次徹也
“分子軌道法MOPACガイドブック”第２版、１０章 pp187-203（平野恒夫・田辺和俊編集、海文堂 (1994)）

(3) Theoretical study of electronic and geometric structures of a series of lanthanide compounds LnCl₃ (Ln = La-Lu)
T. Tsuchiya, H. Nakano, T. Taketsugu, and K. Hirao
Kidorui, 28 238-239 (1996).

(4) Molecular Symmetry and Transition State
Tetsuya Taketsugu and Kimihiko Hirao
“The Transition State: A Theoretical Approach” Sec.3, edited by Takayuki Fueno, Kodansha-Gordon and Breach Science Publishers pp45-63 (1999).

(5) A new stage of theoretical chemistry: applications to reactions involving zeolite and transition metals
N.Tajima, Y.Nakao, F.Tohyama, T.Taketsugu, K.Hirao
The Bulletin of the Cluster Science and Technology, Vol 3, No 2 (2000).

(6) 早わかり分子軌道法
武次徹也、平尾公彦（共著）
化学サポートシリーズ、裳華房、114 pages（2003）

(7) 理系研究者にとっての外国語
武次徹也
生活工学研究　Vol 6, No 2, 163-164 (2004).

(8) すぐできる　量子化学計算ビギナーズマニュアル
武次徹也、橋本智裕、中尾嘉秀、八木清、武次ゆり子（共著）
平尾公彦（監修）、武次徹也（編集）、講談社サイエンティフィク、230 pages (2006).

(9) 計算科学の横断的連携へ　インタビュー
武次徹也
iiC-HPC vol 9, 4-9 (2006).

(10) 金属フタロシアニン錯体
稲辺、武次、松田、田島、花咲
生物物質科学-金属を含む分子を中心に-、固体物理Vol 43 No 11 (2008).

(11) Catalytic activity of gold clusters
A. Lyalin and T. Taketsugu
the forth International Symposium “Atomic Cluster Collisions: structure and dynamics from the nuclear to the MesoBioNano scale” (ISACC 2009), Ann Arbor, Michigan, USA, July 14 – 18, 2009, AIP Conference Proceedings 1197, eds. A. Solov’yov and E. Surdutovich, pp. 65-75, (2009).

(12) QM/MM Study of Excited State Solvation Dynamics of Biomolecules
Tetsuya Taketsugu, Daisuke Kina, Akira Nakayama, Takeshi Noro, and Mark S. Gordon
in “Hydrogen Bonding and Transfer in the Excited State,” edited by K.-L. Han and G.-J. Zhao (Wiley, 2010) pp. 579-588.

(13) 効率的エネルギー変換を目指した貴金属フリー・ナノハイブリッド触媒の創製
魚崎浩平、加藤昌子、武次徹也、村越敬
化学経済 6月号、55-60 (2010).

(14) Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface
Akira Nakayama and Tetsuya Taketsugu
ACS symposium series vol 1094, Chapter 3, pp 27-40 (2012), “Advances in Quantum Monte Carlo” eds. Shigenori Tanaka, Stuart M. Rothstein, William A. Lester , Jr.

(15) 量子化学探索の現状と展望
武次徹也
IQCE-NEWS, IQCEフォーラム 002 (2013).

(16) π-Stacking on Density Functional Theory: A review
Takao Tsuneda and Tetsuya Taketsugu
in “π-Stacked Polymers and Molecules: Theory, Synthesis, and Properties” ed. Tamaki Nakano, pp 245-270 (Springer, 2013).

(17) The h-BN surface effect on CO oxidation reaction catalyzed by supported gold atom
M. Gao, A. Lyalin, and T. Taketsugu
Journal of Physics: Conference Series, Vol. 438, 012003 (2013).

(18) 人工力誘起反応法による化学反応経路の自動探索:有機合成化学への応用と展望
前田理、畑中美穂、植松遼平、武次徹也、諸熊奎治
有機合成化学協会誌, Vol. 72 (5), 567-579 (2014), 5月特集号「有機合成における新技術・新手法」

(19) 新版　すぐできる　量子化学計算ビギナーズマニュアル
武次徹也、橋本智裕、中尾嘉秀、八木清、前田理、小林正人、武次ゆり子（共著）
平尾公彦（監修）、武次徹也（編著）、講談社サイエンティフィク、224 pages (2015).

(20) 単一次数高調波光源による気相分子の時間分解光電子分光
関川太郎, 飯窪亮, 原渕祐, 佐藤壮太，武次徹也, 萱沼洋輔
レーザー研究, レーザー学会誌, 43, 833-837 (2015).

(21) 分子の分かれ道 － 反応経路が分岐したとき分子はどちらの道を選ぶのか？
武次徹也、原渕祐、小野ゆり子、前田理
化学 71 (7), 70-71 (2016).

(22) Ab initio molecular dynamics study on photoisomerization reactions: Applications to azobenzene and stilbene
Tetsuya Taketsugu and Yu Harabuchi
in “Frontiers of Quantum Chemistry” ed. M. J. Wojcik, H. Nakatsuji, B. Kirtman, and Y. Ozaki, pp431-453 (Springer Singapore, 2017).

(23) 化学結合と分子構造
武次徹也
化学－物質の構造と性質を理解する－　第３章（学術図書出版社）pp 76-102 (2019).

(24) 研究室紹介「北海道大学大学院理学研究院化学部門 量子化学研究室」
武次徹也
フロンティア 1, 77-82 (2019).

(25) TACC2020の開催案内
武次徹也
フロンティア 2, 5-6 (2020).

(26) 化学反応
武次徹也、小林正人
化学便覧 基礎編 改訂6版「理論化学，計算化学，情報化学」17章2.3節 pp1276-1278（丸善出版）(2020).

(27) 新電極触媒BN/Au：理論提案から実験実証へ
武次徹也、Andrey Lyalin
触媒劣化対策（第12章 第6節）（技術情報協会）pp 571-579 (2020).

(28) 反応経路の理論研究 – 電子状態理論と反応ダイナミクスをつなぐ概念
武次徹也
化学と工業（日本化学会）vol. 74-3, pp 214-216 (2021).

(29) 化学反応経路探索のニューフロンティア　～2回目の札幌開催
武次徹也
IQCE-NEWS, IQCEフォーラム 095 (2021).

(30) [Ag₂₃Pd₂(PPh₃)₁₀Cl₇]⁰の合成と幾何構造：連結可能な超原子分子の種類とその形成要因の解明に向けて
宮嶋小百合、Sakiat Hossain、岩佐豪、川脇徳久、武次徹也、根岸雄一
ナノ学会会報, 21, 59-64 (2022).

(31) On-the-fly excited-state molecular dynamics study based on spin-flip TDDFT approach: photo-branching reaction of stilbene and stilbene derivatives
Tetsuya Taketsugu, Takuro Tsutsumi, Yu Harabuchi, and Takao Tsuneda
in “Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics” ed. C. Zhu, chapter 2, pp39-73 (Jenny Stanford Publishing, Singapore 2022).

(32) Trajectory on-the-fly Molecular Dynamics Approach to Tunneling Splitting in the Electronic Ground and Excited States
Tetsuya Taketsugu and Yusuke Ootani
in “Spectroscopy and Computation of Hydrogen-Bonded Systems” ed. M. J. Wojcik and Y. Ozaki, chapter 3, pp65-80 (Wiley-VCH GmbH, 2022).

(33) 計算化学 第3版（Introduction to Computational Chemistry Third Edition 邦訳）
Frank Jensen 著、後藤仁志、立川仁典、長嶋雲兵　監訳
五十畑康弘、内田希、神谷宗明、北幸海、小林正人、佐藤啓文、重田育照、砂賀彩光、武次徹也、常田貴夫、長谷川淳也、波田雅彦、森聖治　共訳
881頁（森北出版）(2023).

(34) 計算化学研究におけるスパースモデリングの応用
岩佐豪、小林正人、武次徹也
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（第3章 第2節）（技術情報協会）pp 92-100 (2023).

(35) TACC2023の開催案内
武次徹也
フロンティア 5, 167-168 (2023).

(36) 化学反応創成研究拠点とスマート物質科学プログラム
武次徹也
「日本化学会北海道支部75周年記念 日本化学会北海道支部 20年の歩み（2003-2023年）」pp17-18 (2023).