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武次 徹也

北海道大学
大学院理学研究院化学部門 量子化学研究室 教授
化学反応創成研究拠点 (WPI-ICReDD) 教授
大学院総合化学院 学院長
〒060-0810 札幌市北区北10条西8丁目 理学部7号館
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プロフィール

1989年3月 東京大学 工学部合成化学科 卒業
1994年3月 東京大学 大学院工学系研究科工業化学専攻博士課程修了 博士(工学)
(指導教官:平野恒夫 教授)
1994年9月 Iowa State University, Postdoctoral Researcher (Prof. Mark S. Gordon)
1995年11月 東京大学 大学院工学系研究科応用化学専攻 助手(平尾公彦 教授)
1999年4月 お茶の水女子大学 理学部化学科 助教授
2000年7月 University of Cambridge, 文科省在外研究 6ヶ月(Prof. David J. Wales)
2002年4月 お茶の水女子大学 大学院人間文化研究科複合領域科学専攻 助教授
2005年4月 北海道大学 大学院理学研究科化学専攻 教授
2006年4月 北海道大学 大学院理学研究院化学部門 教授(改組により)現在に至る
2009年4月 自然科学研究機構 分子科学研究所 理論・計算分子科学部門 客員教授
(1年間)
2012年9月 京都大学 触媒・電池元素戦略研究拠点ユニット 拠点教授(2022.3まで)
2015年4月 NIMS ナノ材料科学環境拠点 GREENリーダー(2019.3まで)
2018年4月 北海道大学 大学院総合化学院 学院長(2020.3まで)
2018年10月 北海道大学 化学反応創成研究拠点 (WPI-ICReDD) 教授

論文


2019

(222) Observations and theories of quantum effects in proton transfer electrode processes
Ken Sakaushi, Andrey Lyalin, and Tetsuya Taketsugu
Current Opinion in Electrochemistry, in press.
(221) Roles of silver nanoclusters in surface-enhanced Raman spectroscopy
Takao Tsuneda, Takeshi Iwasa, and Tetsuya Taketsugu
J. Chem. Phys., 151, 094102 (2019).
(220) 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).
(219) 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).
(218) 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).
(217) 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).
(216) 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).
(215) 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).
(214) 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).
(213) 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).
(212) 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).
(211) 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).
(210) 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).
(209) 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).
(208) 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. Jap., 18, 64-69 (2019).
(207) 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).
(206) 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).
(205) 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

(204) 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).
(203) 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).
(202) Theoretical investigations on hydrogen peroxide decomposition in aquo
Takao Tsuneda and Tetsuya Taketsugu
Phys. Chem. Chem. Phys., 20, 24992-24999 (2018).
(201) 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
ChemComm, 54, 10695-10697 (2018).
(200) 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).
(199) 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).
(198) 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).
(197) 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).
(196) 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).
(195) 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).
(194) 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).
(193) 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).
(192) 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).
(191) 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).
(190) 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).
(189) 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).
(188) 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)
(187) 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).
(186) 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)
(185) 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

(184) 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).
(183) 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).
(182) 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).
(181) 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).
(180) 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).
(179) 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).
(178) Autocatalytic Cycle in Autoxidation of Triethylborane
Ryohei Uematsu, Chihiro Saka, Yosuke Sumiya, Tomoya Ichino, Tetsuya Taketsugu, and Satoshi Maeda
ChemComm, 53, 7302-7305 (2017).
(177) 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).
(176) Transition-Metal-Free Boryl Substitution using Silylboranes and Alkoxy Bases
Eiji Yamamoto, Satoshi Maeda, Tetsuya Taketsugu, and Hajime Ito
Synlett, 28, 1258-1267 (2017).
(175) 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).
(174) 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).
(173) 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).
(172) 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).
(171) 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).
(170) 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

(169) 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).
(168) 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).
(167) 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).
(166) 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).
(165) 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).
(164) 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).
(163) 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).
(162) 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).
(161) 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).
(160) Nonadiabatic Pathways of Furan and Dibenzofuran: What Makes Dibenzofuran Fluorescent?
Yu Harabuchi, Tetsuya Taketsugu, and Satoshi Maeda,
Chem. Lett., 45, 940-942 (2016).
(159) 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).
(158) 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).
(157) 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).
(156) 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).
(155) 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).
(154) 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).
(153) 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. Jap., 14, 199-200 (2016).
(152) 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).
(151) 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).
(150) 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).

2015

(149) 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).
(148) 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).
(147) 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).
(146) 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).
(145) 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).
(144) 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).
(143) 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).
(142) 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).
(141) 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).
(140) 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).
(139) 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).
(138) 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).
(137) 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).
(136) 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).
(135) 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).

2014

(134) 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).
(133) 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).
(132) 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).
(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).
(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).
(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 Kimiko 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).

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)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).

(16)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).

(17)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」

(18)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).

(19)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; Front Cover), 115, 258-269 (2015).

(20)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).

(21)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).

(22)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).

(23)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).

(24)When inert becomes active: fascinating route for catalyst design
Andrey Lyalin, Min Gao, and Tetsuya Taketsugu
Chem. Rec., 16, 2324–2337 (2016).

(25)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).

(26)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).

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