TAKETSUGU Tetsuya

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Name
TAKETSUGU Tetsuya
E-mail
takesci.hokudai.ac.jp
URL
https://wwwchem.sci.hokudai.ac.jp/~qc/en/member/tetsuya-taketsugu/
Affiliation
Hokkaido University
Section
Faculty of Science Department of Chemistry
Job title
Professor
Degree
Ph. D(The University of Tokyo)
ORCID ID
0000-0002-1337-6694

Research Areas

 
 

Academic & Professional Experience

 
1994
 - 
1995
 Researcher,Iowa State University
 

Education

 
 
 - 
1991
Graduate School, Division of Engineering, The University of Tokyo
 
 
 - 
1994
Graduate School, Division of Engineering, The University of Tokyo
 
 
 - 
1989
Department of Synthetic Chemistry, Faculty of Engineering, The University of Tokyo
 

Awards & Honors

 
Mar 2019
Ab Initio Elucidation of Electronically-Excited Reaction Processes and Dynamics, The CSJ Award for Creative Work, The Chemical Society of Japan
 

Published Papers

 
Nikolay A. Vinogradov, Andrey Lyalin, Tetsuya Taketsugu, Alexander S. Vinogradov, Alexei Preobrajenski
ACS Nano      Dec 2019   [Refereed]
Ken Sakaushi, Andrey Lyalin, Tetsuya Taketsugu
Current Opinion in Electrochemistry      Nov 2019   [Refereed]
Takao Tsuneda, Takeshi Iwasa, Tetsuya Taketsugu
The Journal of Chemical Physics   151 094102   Sep 2019   [Refereed]
Wei Shyang Tan, Ting-Yin Lee, Sheng-Fang Tseng, Ying-Feng Hsu, Masanori Ebina, Tetsuya Taketsugu, Shin-Jong Huang, and Jye-Shane Yang
Journal of The Chinese Chemical Society (a special issue dedicated to Shie-Ming Peng)      Aug 2019   [Refereed][Invited]
Yu Harabuchi, Ryosuke Tani, Nuwan DeSilva, Bosiljka Njegic, Mark S. Gordon, and Tetsuya Taketsugu
The Journal of Chemical Physics      Aug 2019   [Refereed]
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
Chemical Engineering Journal   375 121932-1-121932-16   Jun 2019   [Refereed]
Xinlong Li, Min Gao, Naoki Hiroyoshi, Carlito Baltazar Tabelin, Tetsuya Taketsugu, and Mayumi Ito
Minerals Engineering   138 226-237   May 2019   [Refereed]
Ebina Masanori, Kondo Yusuke, Iwasa Takeshi, Taketsugu Tetsuya
INORGANIC CHEMISTRY   58(7) 4686-4698   Mar 2019   [Refereed]
Shichibu Yukatsu, Zhang Mingzhe, Iwasa Takeshi, Ono Yuriko, Taketsugu Tetsuya, Omagari Shun, Nakanishi Takayuki, Hasegawa Yasuchika, Konishi Katsuaki
JOURNAL OF PHYSICAL CHEMISTRY C   123(11) 6934-6939   Feb 2019   [Refereed]
Hinokuma Satoshi, Araki Kento, Iwasa Takeshi, Kiritoshi Saaya, Kawabata Yusuke, Taketsugu Tetsuya, Machida Masato
CATALYSIS COMMUNICATIONS   123 64-68   Feb 2019   [Refereed]
Lyalin Andrey, Kuznetsov Vladimir G., Nakayama Akira, Abarenkov Igor V., Tupitsyn Ilya I., Gabis Igor E., Uosaki Kohei, Taketsugu Tetsuya
JOURNAL OF THE ELECTROCHEMICAL SOCIETY   166(3) A5362-A5368   Jan 2019   [Refereed]
Kondo Yusuke, Takahara Rina, Mohri Hirono, Takagi Makito, Maeda Satoshi, Iwasa Takeshi, Taketsugu Tetsuya
JOURNAL OF COMPUTER CHEMISTRY-JAPAN   18(1) 64-69   Jan 2019   [Refereed]
Tetsuya Taketsugu and Yuta Kobayashi
Computational Theoretical Chemistry   1150 1-9   Jan 2019   [Refereed][Invited]
Markus Eckardt, Ken Sakaushi, Andrey Lyalin, Maximilian Wassner, Nicola Hüsing, Tetsuya Taketsugu, and Rolf Jürgen Behm
Electrochimica Acta   299 736-748   Jan 2019   [Refereed]
Saaya Kiritoshi, Takeshi Iwasa, Kento Araki, Yusuke Kawabata, Tetsuya Taketsugu, Satoshi Hinokuma, and Masato Machida
RSC Advances   8 41491-41498   Dec 2018   [Refereed]
Ken Sakaushi, Andrey Lyalin, Tetsuya Taketsugu, and Kohei Uosaki
Physical Review Letters   121 236001   Dec 2018   [Refereed]
Sreekanta Debnath, Xiaowei Song, Matias Fagiani, Marissa Weichman, Min Gao, Satoshi Maeda, Tetsuya Taketsugu, Wieland Schöllkopf, Andrey Lyalin, Daniel Neumark, and Knut Asmis
The Journal of Physical Chemistry C      Dec 2018   [Refereed][Invited]
Yusuke Kuroda, Masato Kobayashi, and Tetsuya Taketsugu
Chemistry Letters      Dec 2018   [Refereed]
Takeshi Iwasa, Takaaki Sato, Makito Takagi, Min Gao, Andrey Lyalin, Masato Kobayashi, Ken-ichi Shimizu, Satoshi Maeda, and Tetsuya Taketsugu
The Journal of Physical Chemistry A   123 210-217   Dec 2018   [Refereed]
Muneaki Kamiya, Tetsuya Taketsugu
Journal of Computational Chemistry   40 456-463   Oct 2018   [Refereed][Invited]
Masato Takenaka, Yoshikazu Hashimoto, Takeshi Iwasa, Tetsuya Taketsugu, Gediminas Seniutinas, Armandas Balčytis, Saulius Juodkazise, Yoshiaki Nishijima
Journal of Computational Chemistry      Oct 2018   [Refereed]
Takao Tsuneda, Tetsuya Taketsugu
Physical Chemistry Chemical Physics   20 24992-24999   Sep 2018   [Refereed]
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, Kazuyuki Ishii
ChemComm   54 10695-10697   Aug 2018   [Refereed][Invited]
Takuro Tsutsumi, Yu Harabuchi, Rina Yamamoto, Satoshi Maeda, Tetsuya Taketsugu
Chemical Physics   515 564-571   Aug 2018   [Refereed][Invited]
Ken Sakaushi, Markus Eckardt, Andrey Lyalin, Tetsuya Taketsugu, R. Jurgen Behm, Kohei Uosaki
ACS Catalysis   8 8162-8176   Jul 2018   [Refereed]
Takuro Tsutsumi, Yuriko Ono, Zin Arai, Tetsuya Taketsugu
Journal of Chemical Theory and Computation   14 4263-4270   Jul 2018   [Refereed]
Yang Cao, Phornphimon Maitarad, Min Gao, Tetsuya Taketsugu, Hongrui Li, Tingting Yan, Liyi Shi, Dengsong Zhang
Applied Catalysis B: Environmental   238 51-60   Jul 2018   [Refereed]
Andrey Lyalin, Vladimir G. Kuznetsov, Akira Nakayama, Igor V. Abarenkov, Ilya I. Tupitsyn, Igor E. Gabis, Kohei Uosaki, Tetsuya Taketsugu
The Journal of Physical Chemistry C   122 11096-11108   May 2018   [Refereed]
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, Takayuki Ebata
Physical Chemistry Chemical Physics   20 17583-17598   Apr 2018   [Refereed]
Konstantin A. Simonov, Alexander V. Generalov, Alexander S. Vinogradov, Gleb I. Svirskiy, Attilio A. Cafolla, Cormac McGuinness, Tetsuya Taketsugu, Andrey Lyalin, Nils Mårtensson, Alexei B. Preobrajenski
Scientific Reports   8 3506   Feb 2018   [Refereed]
Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu
Journal of Computational Chemistry   39 909-916   Feb 2018   [Refereed]
Masanori Ebina, Takeshi Iwasa, Yu Harabuchi, Tetsuya Taketsugu
The Journal of Physical Chemistry C   122 4097-4104   Feb 2018   [Refereed]
Yusuke Kondo, Masato Kobayashi, Tomoko Akama, Takeshi Noro, Tetsuya Taketsugu
Journal of Computational Chemistry   39 964-972   Jan 2018   [Refereed]
Kenta Kokado, Takashi Machida, Takeshi Iwasa, Tetsuya Taketsugu, Kazuki Sada
The Journal of Physical Chemistry C   122 245-251   Dec 2017   [Refereed]
Ayako Furuhama, Takashi Imamura, Satoshi Maeda, Tetsuya Taketsugu
Chemical Physics Letters   692 111-116   Dec 2017   [Refereed]
Takuro Tsutsumi, Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu
Physical Chemistry Chemical Physics   20 1364-1372   Dec 2017   [Refereed]
Yuriko Ono, Kiyoshi Yagi, Toshiyuki Takayanagi, Tetsuya Taketsugu
Physical Chemistry Chemical Physics   20(5) 3296-3302   Nov 2017   [Refereed][Invited]
Kei Yanagisawa, Yuichi Kitagawa, Takayuki Nakanishi, Tomoko Akama, Masato Kobayashi, Tomohiro Seki, Koji Fushimi, Hajime Ito, Tetsuya Taketsugu, Yasuchika Hasegawa
European Journal of Inorganic Chemistry   2017 3843-3848   Sep 2017   [Refereed][Invited]
© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Luminescent mononuclear seven-coordinate Eu III complexes, with monocapped-octahedral (point group: C 3v ), monocapped-trigonal-prismatic (C 2v ), and pentagonal-bipyramidal (D 5h ) coordination...
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(20) 24081-24092   Sep 2017   [Refereed]
For hydrogen sensor and storage applications, films of Au and Pd were (i)
co-sputtered at different rates or (ii) deposited in a sequential
layer-by-layer fashion on a cover glass. Peculiarities of hydrogen uptake and
release were optically monito...
Yu XF, Yamazaki S, Taketsugu T
Physical Chemistry Chemical Physics   19(34) 23289-23301   Aug 2017   [Refereed]
Song X, Fagiani MR, Debnath S, Gao M, Maeda S, Taketsugu T, Gewinner S, Schöllkopf W, Asmis KR, Lyalin A
Physical Chemistry Chemical Physics   19(34) 23154-23161   Aug 2017   [Refereed]
Eiji Yamamoto, Eiji Yamamoto, Satoshi Maeda, Tetsuya Taketsugu, Hajime Ito
Synlett   28 1258-1267   Jul 2017   [Refereed]
© Georg Thieme Verlag Stuttgart, New York. Silylboranes are used as borylation reagents for organohalides in the presence of alkoxy bases without transition-metal catalysts. PhMe 2 Si-B(pin) reacts with a variety of aryl, alkenyl, and alkyl hali...
Andrey Lyalin, Kohei Uosaki, Tetsuya Taketsugu
Electrocatalysis   9 182-188   Jun 2017   [Refereed]
Yoshimura T, Maeda S, Taketsugu T, Sawamura M, Morokuma K, Mori S
Chemical Science   8(6) 4475-4488   Jun 2017   [Refereed]
Seki T, Tokodai N, Omagari S, Nakanishi T, Hasegawa Y, Iwasa T, Taketsugu T, Ito H
Journal of the American Chemical Society   139(19) 6514-6517   May 2017   [Refereed]
Makito Takagi, Tetsuya Taketsugu, Hiori Kino, Hiori Kino, Yoshitaka Tateyama, Kiyoyuki Terakura, Satoshi Maeda
Physical Review B   95 184110   May 2017   [Refereed]
© 2017 American Physical Society. We propose an approach to perform the global search for low-lying crystal structures from first principles, by combining the artificial force induced reaction (AFIR) method and the periodic boundary conditions (PB...
Uematsu R, Saka C, Sumiya Y, Ichino T, Taketsugu T, Maeda S
ChemComm   53(53) 7302-7305   Apr 2017   [Refereed]
Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda
Chemical Physics Letters   674 141-145   Feb 2017   [Refereed]
© 2017 Elsevier B.V. We report a new approach to search for structures of minimum energy conical intersection (MECIs) automatically. Gradient projection (GP) method and single component artificial force induced reaction (SC-AFIR) method were combi...
Sakaushi K, Lyalin A, Tominaka S, Taketsugu T, Uosaki K
ACS NANO   11(2) 1770-1779   Jan 2017   [Refereed]
Andrey Lyalin, Ken-ichi Shimizu, Tetsuya Taketsugu
The Journal of Physical Chemistry C   121 3488-3495   Jan 2017   [Refereed]
Min Gao, Daisuke Horita, Yuriko Ono, Andrey Lyalin, Satoshi Maeda, Tetsuya Taketsugu
The Journal of Physical Chemistry C   121 2661-2668   Jan 2017   [Refereed][Invited]
Khan MH, Jamali SS, Lyalin A, Molino PJ, Jiang L, Liu HK, Taketsugu T, Huang Z
Advanced Materials   29(4) 1603937   Nov 2016   [Refereed]
Kudo T, Taketsugu T, Gordon MS
The Journal of Physical Chemistry A   120(43) 8699-8715   Nov 2016   [Refereed][Invited]
Harabuchi Y, Yamamoto R, Maeda S, Takeuchi S, Tahara T, Taketsugu T
The Journal of Physical Chemistry A   120(44) 8804-8812   Nov 2016   [Refereed]
Yosuke Sumiya,Tetsuya Taketsugu, Satoshi Maeda
Journal of Computational Chemistry   38(2) 101-109   Oct 2016   [Refereed]
Guixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, Shigeyoshi Sakaki
Journal of the American Chemical Society   138 13481-13484   Oct 2016   [Refereed]
© 2016 American Chemical Society. Two theoretically designed and one experimentally reported pincer-type phosphorus compounds are found to be active for the hydrogenation of carbon dioxide with ammonia-borane. DFT, ONIOM(CCSD(T):MP2), and CCSD(T) ...
Kaoru Yamazaki, Yasunori Miyazaki, Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda, Yoshiya Inokuchi, Shin Nosuke Kinoshita, Masataka Sumida, Yuuki Onitsuka, Hiroshi Kohguchi, Masahiro Ehara, Takayuki Ebata
The Journal of Physical Chemistry Letters   7 4001-4007   Oct 2016   [Refereed]
© 2016 American Chemical Society. The nonradiative decay pathways of jet-cooled para-methoxy methylcinnamate (p-MMC) and para-methoxy ethylcinnamate (p-MEC) have been investigated by picosecond pump-probe and nanosecond UV-Deep UV pump-probe spect...
Satoshi Maeda, Yu Harabuchi, Makito Takagi, Tetsuya Taketsugu, Keiji Morokuma
Chemical Record   16 2232-2248   Oct 2016   [Refereed]
© 2016 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim In this account, a technical overview of the artificial force induced reaction (AFIR) method is presented. The AFIR method is one of the automated reaction-path ...
Andrey Lyalin, Min Gao, Tetsuya Taketsugu
Chemical Record   16 2324-2337   Oct 2016   [Refereed][Invited]
© 2016 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim In this Personal Account, we review the work of our group in the area of environmental and energy-related nanocatalysis over the past seven years. We focus on un...
Masato Kobayashi, Tetsuya Taketsugu
Chemistry Letters   45 1268-1270   Aug 2016   [Refereed]
© 2016 The Chemical Society of Japan. The Hartree-Fock-Bogoliubov (HFB) theory has recently attracted considerable attention in quantum chemistry as a novel strategy to account for the static electron correlation, which plays an essential role whe...
Uosaki Kohei, Elumalai Ganesan, Hung Cuong Dinh, Lyalin Andrey, Taketsugu Tetsuya, Noguchi Hidenori
SCIENTIFIC REPORTS   6 32217   Aug 2016   [Refereed]
Guixiang Zeng, Satoshi Maeda, Tetsuya Taketsugu, Shigeyoshi Sakaki
ACS Catalysis   6 4859-4870   Aug 2016   [Refereed]
© 2016 American Chemical Society. Catalysis of phosphorus compound 10-P-3 2 3,7-di(tert-butyl)-5-aza-2,8-dioxa-l-phosphabicyclo[3.3.0]octa-2,4,6-triene 1P and its analogues in transfer hydrogenation of azobenzene with ammonia-borane (NH 3 BH 3 ) w...
Min Gao, Masashi Adachi, Andrey Lyalin, Tetsuya Taketsugu
The Journal of Physical Chemistry C   120 15993-16001   Jul 2016   [Refereed][Invited]
© 2016 American Chemical Society. Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer doped with carbon atom have been studied theoretically using density functional theory. It is demonstrate...
Kotaro Shimada, Atsushi Kobayashi, Yuriko Ono, Hiroki Ohara, Tatsuya Hasegawa, Tetsuya Taketsugu, Eri Sakuda, Soichiro Akagi, Noboru Kitamura, Masako Kato
The Journal of Physical Chemistry C   120 16002-16011   Jul 2016   [Refereed][Invited]
© 2016 American Chemical Society. Thiolato-bridged dinuclear, tetranuclear, and hexanuclear Cu(I) complexes [Cu 2 (P ? S) 2 (PPh 3 ) 2 ], [Cu 4 (P ? S) 4 (CH 3 CN) 2 ], and [Cu 6 (P ? S) 6 ] (abbreviated as Cu 2 , Cu 4 , and Cu 6 , respectively, P...
Iikubo Ryo, Sekikawa Taro, Harabuchi Yu, Taketsugu Tetsuya
FARADAY DISCUSSIONS   194 147-160   May 2016   [Refereed]
Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda
Chemistry Letters   45 940-942   May 2016   [Refereed]
© 2016 The Chemical Society of Japan. Automated searches for minimum energy conicalintersection structures between the lowest two singlet electronic states (S 0 /S 1 -MECIs) of furan and dibenzofuran were made. In total, eight and sixty S 0 /S 1 -...
Yu Harabuchi, Julien Eng, Etienne Gindensperger, Tetsuya Taketsugu, Satoshi Maeda, Chantal Daniel
Journal of Chemical Theory and Computation   12 2335-2345   May 2016   [Refereed]
© 2016 American Chemical Society. The mechanism of ultrafast intersystem crossing in rhenium(I) carbonyl bipyridine halide complexes Re(X)(CO) 3 (bpy) (X = Cl, Br, I) is studied by exploring the structural deformations when going from Franck-Condo...
Ganesan Elumalai, Hidenori Noguchi, Andrey Lyalin, Tetsuya Taketsugu, Kohei Uosaki
Electrochemistry Communications   66 53-57   May 2016   [Refereed]
© 2016 Elsevier B.V. All rights reserved. Overpotential for oxygen reduction reaction (ORR) at Au electrode is reported to be reduced by 0.27 V by the modification with boron nitride nanosheet (BNNS) but oxygen is reduced only to H 2 O 2 by 2-ele...
Kenichiro Saita, Yu Harabuchi, Tetsuya Taketsugu, Osamu Ishitani, Satoshi Maeda
Physical Chemistry Chemical Physics   18 17557-17564   Apr 2016   [Refereed]
© 2016 the Owner Societies. The mechanism of the CO ligand dissociation of fac-[Re I (bpy)(CO) 3 P(OMe) 3 ] + has theoretically been investigated, as the dominant process of the photochemical ligand substitution (PLS) reactions of fac-[Re I (bpy)...
Yutaka Nagahata, Satoshi Maeda, Hiroshi Teramoto, Takashi Horiyama, Tetsuya Taketsugu, Tamiki Komatsuzaki
The Journal of Physical Chemistry B   120 1961-1971   Mar 2016   [Refereed]
© 2015 American Chemical Society. Markovian dynamics on complex reaction networks are one of the most intriguing subjects in a wide range of research fields including chemical reactions, biological physics, and ecology. To represent the global kin...
Takeshi Iwasa, Masato Takenaka, Tetsuya Taketsugu
The Journal of Chemical Physics   144(12) 124116   Mar 2016   [Refereed]
Yuriko Ono, Yusuke Kondo, Masato Kobayashi, Tetsuya Taketsugu
Chemistry Letters   45 478-480   Feb 2016   [Refereed]
© 2016 The Chemical Society of Japan. It was demonstrated that spin-orbit coupling changed the lowest-lying electronic states of PtCN and PtNC from 2 Σ to 2 Δ /2 by highly correlated electronic structure theory, considering relativistic effects...
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu, Kristopher Keipert, Mark S. Gordon
Journal of Computational Chemistry   37 487-493   Feb 2016   [Refereed]
© 2015 Wiley Periodicals, Inc. A new type of reaction pathway which involves a nontotally symmetric trifurcation was found and investigated for a typical S N 2-type reaction, NC - + CH 3 X → NC-CH 3 + X - (X = F, Cl). A nontotally symmetric val...
Daniel Murdock, Rebecca A. Ingle, Igor V. Sazanovich, Ian P. Clark, Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda, Andrew J. Orr-Ewing, Michael N.R. Ashfold
Physical Chemistry Chemical Physics   18 2629-2638   Jan 2016   [Refereed]
© the Owner Societies 2016. The photoisomerisation dynamics following excitation to the S 1 electronic state of two structurally related heterocyclic molecules, α-pyrone and coumarin, in acetonitrile solution have b een probed by time-resolved vi...
小林正人, 黒田悠介, 秋葉欣哉, 武次徹也
Journal of Computer Chemistry, Japan   14 199-200   Jan 2016   [Refereed]
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu
The Journal of Chemical Physics   143(17) 177102   Nov 2015   [Refereed]
Yosuke Sumiya, Yutaka Nagahata, Tamiki Komatsuzaki, Tetsuya Taketsugu, Satoshi Maeda
The Journal of Physical Chemistry A   119 11641-11649   Nov 2015   [Refereed]
© 2015 American Chemical Society. The significance of kinetic analysis as a tool for understanding the reactivity and selectivity of organic reactions has recently been recognized. However, conventional simulation approaches that solve rate equati...
Kei Yanagisawa, Takayuki Nakanishi, Yuichi Kitagawa, Tomohiro Seki, Tomoko Akama, Masato Kobayashi, Tetsuya Taketsugu, Hajime Ito, Koji Fushimi, Yasuchika Hasegawa
European Journal of Inorganic Chemistry   2015 4769-4774   Oct 2015   [Refereed]
Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Enhanced luminescence properties of mononuclear lanthanide complexes with asymmetric seven-coordination structures are reported for the first time. The lanthanide complexes are compose...
Konstantin A. Simonov, Nikolay A. Vinogradov, Alexander S. Vinogradov, Alexander V. Generalov, Elena M. Zagrebina, Gleb I. Svirskiy, Attilio A. Cafolla, Thomas Carpy, John P. Cunniffe, Tetsuya Taketsugu, Andrey Lyalin, Nils Mårtensson, Alexei B. Preobrajenski
ACS Nano   9 8997-9011   Sep 2015   [Refereed]
© 2015 American Chemical Society. Bottom-up strategies can be effectively implemented for the fabrication of atomically precise graphene nanoribbons. Recently, using 10,10′-dibromo-9,9′-bianthracene (DBBA) as a molecular precursor to grow armchair...
Masato Kobayashi, Tetsuya Taketsugu
Theoretical Chemistry Accounts   134 107   Sep 2015   [Refereed][Invited]
© 2015, Springer-Verlag Berlin Heidelberg. In 2005, Surján showed two explicit formulas for evaluating the second-order Møller–Plesset perturbation (MP2) energy as a functional of the Hartree–Fock density matrix \varvec{D}D (Chem Phys Lett 406...
Masato Kobayashi, Yusuke Kuroda, Kin-Ya Akiba, Tetsuya Taketsugu
Bulletin of the Chemical Society of Japan   88 1584-1590   Aug 2015   [Refereed]
© 2015 The Chemical Society of Japan. The ligand coupling reaction (LCR) of hypervalent pentacoordinate antimony compounds (Ar n Tol 5-n Sb; Ar = p-trifluoromethylphenyl, Tol = p-methylphenyl; n = 05) was analyzed via the long-range-corrected dens...
Yu Harabuchi, Tetsuya Taketsugu, Satoshi Maeda
Physical Chemistry Chemical Physics   17 22561-22565   Jul 2015   [Refereed]
© the Owner Societies 2015. Minimum energy conical intersection (MECI) geometries were searched for polycyclic aromatic hydrocarbons (PAHs) consisting of up to 26 atoms. The energy barriers to the obtained MECIs showed a correlation with their flu...
Yu Harabuchi, Yuriko Ono, Satoshi Maeda, Tetsuya Taketsugu
The Journal of Chemical Physics   143(1) 014301   Jul 2015   [Refereed]
Iikubo Ryo, Fujiwara Takehisa, Sekikawa Taro, Harabuchi Yu, Satoh Sota, Taketsugu Tetsuya, Kayanuma Yosuke
JOURNAL OF PHYSICAL CHEMISTRY LETTERS   6(13) 2463-2468   Jul 2015   [Refereed]
Min Gao, Andrey Lyalin, Makito Takagi, Satoshi Maeda, Tetsuya Taketsugu
The Journal of Physical Chemistry C   119 11120-11130   May 2015   [Refereed][Invited]
© 2015 American Chemical Society. This work present results of a systematic investigation of adsorption and dissociation of H < inf > 2 < /inf > on the neutral, positively, and negatively charged gold clusters Aun < sup > q < /sup > (n = 2-11; q...
Ryohei Uematsu, Eiji Yamamoto, Satoshi Maeda, Hajime Ito, Tetsuya Taketsugu
Journal of the American Chemical Society   137 4090-4099   Apr 2015   [Refereed]
© 2015 American Chemical Society. Theoretical and experimental studies have been conducted to elucidate the mechanism of the formal nucleophilic boryl substitution of aryl and alkyl bromides with silylborane in the presence of potassium methoxide....
Satoshi Maeda, Tetsuya Taketsugu, Koichi Ohno, Keiji Morokuma
Journal of the American Chemical Society   137 3433-3445   Mar 2015   [Refereed][Invited]
© 2015 American Chemical Society. The photodissociation of small molecules occurs upon irradiation by ultraviolet or visible light, and it is a very important chemical process in Earth's atmosphere, in the atmospheres of other planets, and in inte...
Niimi Keisuke, Taketsugu Tetsuya, Nakayama Akira
Physical Chemistry Chemical Physics   17(12) 7872-7880   Feb 2015   [Refereed]
Cheng Zhu, Keisuke Niimi, Tetsuya Taketsugu, Masashi Tsuge, Akira Nakayama, Leonid Khriachtchev
The Journal of Chemical Physics   142 054305   Feb 2015   [Refereed]
© 2015 AIP Publishing LLC. Experimental and theoretical studies of HXeI and HXeH molecules in Ar, Kr, and Xe matrices are presented. HXeI exhibits the H-Xe stretching bands at 1238.0 and 1239.0 cm -1 in Ar and Kr matrices, respectively, that are ...
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   Feb 2015   [Refereed]
© The Royal Society of Chemistry 2015. To expand the originally developed fluorescent 1,3a,6a-triazapentalenes as fluorescent labelling reagents, the fluorescence wavelength of the 1,3a,6a-triazapentalenes was extended to the red color region. Bas...
Satoshi Maeda, Yu Harabuchi, Yuriko Ono, Tetsuya Taketsugu, Keiji Morokuma
International Journal of Quantum Chemistry   115 258-269   Feb 2015   [Refereed][Invited]
© 2014 Wiley Periodicals, Inc. The intrinsic reaction coordinate (IRC) approach has been used extensively in quantum chemical analysis and prediction of the mechanism of chemical reactions. The IRC gives a unique connection from a given transition...
Ahmed M. El-Nahas, John M. Simmie, Ahmed H. Mangood, Kimihiko Hirao, Jong Won Song, Mark A. Watson, Tetsuya Taketsugu, Nobuaki Koga
Molecular Physics   113 1630-1635   Jan 2015   [Refereed][Invited]
© 2015 Taylor & Francis. The enthalpies of formation for some selected oxygenates have been calculated by the atomisation energy approach using B3LYP, BHandHLYP, MPW3LYP, MPW1K, MPWB1K, BB1K, MPW1B95, BMK, and long-range corrected (LC-ωPBE, LC-B...
Satoshi Maeda, Yu Harabuchi, Tetsuya Taketsugu, Keiji Morokuma
The Journal of Physical Chemistry A   118 12050-12058   Dec 2014   [Refereed][Invited]
© 2014 American Chemical Society. Locating accessible conical intersections (CIs), especially minimum energy CI (MECI) structures, near the Franck-Condon (FC) region is one of the most important tasks in theoretical analyses of photoreactions. Man...
Yu Harabuchi, Kristopher Keipert, Federico Zahariev, Tetsuya Taketsugu, Mark S. Gordon
The Journal of Physical Chemistry A   118 11987-11998   Dec 2014   [Refereed][Invited]
© 2014 American Chemical Society. On-the-fly dynamics simulations were carried out using spinflip time dependent density functional theory (SF-TDDFT) to examine the photoisomerization and photocyclization mechanisms of cis-stilbene following excit...
Akira Nakayama, Shohei Yamazaki, Tetsuya Taketsugu
The Journal of Physical Chemistry A   118 9429-9437   Oct 2014   [Refereed]
© 2014 American Chemical Society. The nonradiative deactivation pathways of cytosine derivatives (cytosine, 5-fluorocytosine, 5-methylcytosine, and 1-methycytosine) and their tautomers are investigated by quantum chemical calculations, and the sub...
Satoshi Maeda, Tetsuya Taketsugu, Keiji Morokuma, Koichi Ohno
Bulletin of the Chemical Society of Japan   87 1315-1334   Aug 2014   [Refereed][Invited]
© 2014 The Chemical Society of Japan. This article gives a comprehensive review of the anharmonic downward distortion following (ADDF) method. The ADDF method has been developed as an automated reaction path search method. This method follows the ...
LYALIN ANDREY, NAKAYAMA AKIRA, UOSAKI KOHEI, TAKETSUGU TETSUYA
Topics in Catalysis   57(10-13) 1032-1041   Jun 2014   [Refereed][Invited]
Adsorption and catalytic activation of the molecular oxygen on the hexagonal boron nitride (h-BN) monolayer supported on Ni(111) and Cu(111) surfaces have been studied theoretically using density functional theory. It is demonstrated that an inert...
Ayumu Makida, Hironori Igarashi, Takehisa Fujiwara, Taro Sekikawa, Yu Harabuchi, Tetsuya Taketsugu
The Journal of Physical Chemistry Letters   5 1760-1765   May 2014   [Refereed]
In trans-1,3-butadiene, the ultrafast relaxation from the doubly excited state 2 1 A g and the corresponding recovery of the ground state 1 1 A g were observed simultaneously for the first time by time-resolved photoelectron spectroscopy (TRPES)...
MAEDA SATOSHI, HATANAKA MIHO, UEMATSU RYOHEI, TAKETSUGU TETSUYA, MOROKUMA KEIJI
有機合成化学協会誌   72(5) 567-579   May 2014   [Refereed][Invited]

Misc

 
黒田悠介, 小林正人, 武次徹也
基礎有機化学討論会要旨集   28th 253   Sep 2017
蝦名昌徳, 原渕祐, 原渕祐, 岩佐豪, 岩佐豪, 武次徹也, 武次徹也
ナノ学会大会講演予稿集   15th 153   May 2017
岩佐豪, 武次徹也, 岩佐豪, 武次徹也
ナノ学会大会講演予稿集   15th 160   May 2017
小林正人, 小林正人, 小林正人, 小野田遼, 武次徹也, 武次徹也
触媒討論会講演予稿集   119th 234   Mar 2017
住谷陽輔, 武次徹也, 前田理
日本化学会春季年会講演予稿集(CD-ROM)   97th ROMBUNNO.1A7‐47   Mar 2017
児玉良輔, 小林正人, 小林正人, 小林正人, 武次徹也, 武次徹也
日本化学会春季年会講演予稿集(CD-ROM)   97th ROMBUNNO.1A7‐12   Mar 2017
杉山佳奈美, 高木牧人, 斉田謙一郎, 前田理, 武次徹也
日本化学会春季年会講演予稿集(CD-ROM)   97th ROMBUNNO.4A8‐06   Mar 2017
藤森俊和, 小林正人, 小林正人, 小林正人, 武次徹也, 武次徹也
日本化学会春季年会講演予稿集(CD-ROM)   97th ROMBUNNO.1A7‐11   Mar 2017
三瓶匡史, 住谷陽輔, 前田理, 武次徹也
日本化学会春季年会講演予稿集(CD-ROM)   97th ROMBUNNO.1F5‐47   Mar 2017
小野田遼, 小林正人, 小林正人, 小林正人, 武次徹也, 武次徹也
日本化学会春季年会講演予稿集(CD-ROM)   97th ROMBUNNO.2PA‐202   Mar 2017
Ryo Iikubo, Taro Sekikawa, Yu Harabuchi, Tetsuya Taketsugu
2016 Conference on Lasers and Electro-Optics, CLEO 2016      Dec 2016
© 2016 OSA. Ring-opening dynamics of 1,3-cyclohexadiene upon two-photon excitation at 400 nm was revealed by time-resolved photoelectron spectroscopy using high harmonic photons probing the lower-lying occupied molecular orbitals, which are the fi...
Ryo Iikubo, Taro Sekikawa, Yu Harabuchi, Tetsuya Taketsugu
Optics InfoBase Conference Papers      Jul 2016
Ring-opening dynamics of 1,3-cyclohexadiene upon two-photon excitation at 400 nm was revealed by time-resolved photoelectron spectroscopy using high harmonic photons probing the lower-lying occupied molecular orbitals, which are the fingerprints o...
Kobayashi Masato, Iwasa Takeshi, Gao Min, Takagi Makito, Maeda Satoshi, Taketsugu Tetsuya
Proceedings of the Symposium on Chemoinformatics   2016(0)    2016
Because catalytic activities of metal nano clusters depend on the composition, size, environment, and structural isomers of the cluster, it has been difficult to elucidate the primary factors in their catalytic activities. In this study, we attemp...
Akama Tomoko, Kobayashi Osamu, Nanbu Shinkoh, Taketsugu Tetsuya
Proceedings of the Symposium on Chemoinformatics   2016(0)    2016
Real-time propagation (RT) of time-dependent theories, such as time-dependent Hartree-Fock (TDHF) method and time-dependent density functional theory (TDDFT), have been applied to theoretically describing electron dynamics. However, RT calculation...
Onoda Haruka, Kobayashi Masato, Taketsugu Tetsuya
Proceedings of the Symposium on Chemoinformatics   2016(0)    2016
If the molecular energy obtained from the quantum chemical calculation can be modeled with local explanatory variables such as atomic charges, it is possible to drastically reduce the computational cost. We attempted to model the total energies of...
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   [Invited]
Ryo Iikubo, Takehisa Fujiwara, Taro Sekikawa, Y. Harabuchi, Tetsuya Taketsugu
Springer Proceedings in Physics   162 44-47   Jan 2015
© Springer International Publishing Switzerland 2015. Ultrafast and photodissociation dynamics of a cumulated dine molecule, 1,2-butadiene, were investigated by time-resolved photoelectron spectroscopy using a high harmonic. In contrast with 1,3-b...
A. Makida, T. Fujiwara, Y. Harabuchi, T. Taketsugu, T. Sekikawa
Springer Proceedings in Physics   162 40-43   Jan 2015
© Springer International Publishing Switzerland 2015. Femtosecond relaxation and picosecond photodissociation dynamics of 1,3-butadiene were investigated by time-resolved photoelectron spectroscopy with high harmonics pulses, probing the deeper mo...
Iwasa T., Taketsugu T.
Meeting Abstracts of the Physical Society of Japan   70(0)    2015
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   [Invited]
R. Iikubo, T. Fujiwara, T. Sekikawa, Y. Harabuchi, T. Taketsugu, Y. Kayanuma
Optics InfoBase Conference Papers      Jul 2014
関川太郎, 槇田歩, 原渕祐, 武次徹也
応用物理学会春季学術講演会講演予稿集(CD-ROM)   61st ROMBUNNO.17P-F7-4   Mar 2014
A. Makida, T. Fujiwara, Yu Harabuchi, T. Taketsugu, T. Sekikawa
Conference on Lasers and Electro-Optics Europe - Technical Digest   2014-January    Jan 2014
© 2014 Optical Society of America. Femtosecond relaxation and picosecond photodissociation dynamics of 1,3-butadiene were investigated by time-resolved photoelectron spectroscopy with high harmonics pulses, probing the deeper molecular orbitals wh...
A. Makida, T. Fujiwara, Yu Harabuchi, T. Taketsugu, T. Sekikawa
Optics InfoBase Conference Papers      Jan 2014
Femtosecond relaxation and picosecond photodissociation dynamics of 1,3-butadiene were investigated by time-resolved photoelectron spectroscopy with high harmonics pulses, probing the deeper molecular orbitals which are sensitive to the molecular ...
Ryo Iikubo, Takehisa Fujiwara, Taro Sekikawa, Yu Harbuchi, Tetsuya Taketsugu
Optics InfoBase Conference Papers      Jan 2014
Ultrafast and photodissociation dynamics of a cumulated dine molecule, 1,2-butadiene, were investigated by time-resolved photoelectron spectroscopy using a high harmonic. In contrast with 1,3-butadiene, coherent oscillation by stimulated Raman pro...
Min Gao, Andrey Lyalin, Andrey Lyalin, Andrey Lyalin, Andrey Lyalin, Tetsuya Taketsugu, Tetsuya Taketsugu, Tetsuya Taketsugu
Journal of Physics: Conference Series   438    Sep 2013
The mechanism of CO oxidation by O 2 on Au atoms supported on the pristine and defected hexagonal boron nitride (h-BN) surface has been studied theoretically using density functional theory. Two possible routes for catalytic oxidation are conside...
MAEDA Satoshi,TAKETSUGU Tetsuya,XIAO Hongyan,MOROKUMA Keiji,MOROKUMA Keiji
化学反応討論会講演要旨集   29th 32-33   Jun 2013
SUMIYA Yosuke,MAEDA Satoshi,TAKETSUGU Tetsuya
化学反応討論会講演要旨集   29th 105   Jun 2013
OHNO Koichi,HARABUCHI Yu,MAEDA Satoshi,TAKETSUGU Tetsuya
化学反応討論会講演要旨集   29th 104   Jun 2013
FURUHAMA Ayako,IMAMURA Takashi,MAEDA Satoshi,TAKETSUGU Tetsuya
化学反応討論会講演要旨集   29th 91   Jun 2013
前田理, 原渕祐, 武次徹也, 諸熊奎治
日本化学会講演予稿集   93rd(2) 440   Mar 2013
原渕祐, 前田理, 武次徹也, 嶺澤範行, 諸熊奎治
日本化学会講演予稿集   93rd(2) 440   Mar 2013
植松遼平, 前田理, 武次徹也
基礎有機化学討論会要旨集   23rd 206   Sep 2012
前田理, 植松遼平, 武次徹也, 諸熊奎治
基礎有機化学討論会要旨集   23rd 56-57   Sep 2012
張浩徹, 松本剛, 上野導, 中山哲, 武次徹也, 小林厚志, 加藤昌子
配位化合物の光化学討論会講演要旨集   24th 41-42   Aug 2012
Support effects on the catalytic activity of gold clusters
Gao Min, Lyalin Andrey, Taketsugu Tetsuya
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   243    Mar 2012   [Refereed]
原渕祐, 石井萌, 佐藤公則, 野呂武司, 武次徹也
日本化学会講演予稿集   92nd(2) 277   Mar 2012
原渕祐, 武次徹也
日本化学会講演予稿集   91st(2) 385   Mar 2011
Catalytic activity of gold clusters
A. Lyalin and T. Taketsugu
AIP Conference Proceedings   1197 65-75   2009   [Invited]
Solid state physics   43(11) 795-808   Nov 2008
Hanasaki N., Tanabe M., Wakita T., Muraoka Y., Yokoya T., Nogami Y., Matsuda M., Tajima H., Taketsugu T., Yu Derrick Ethelbhert C., Naito T., Inabe T.
Meeting abstracts of the Physical Society of Japan   63(2)    Aug 2008
計算科学の横断的連携へ
TAKETSUGU Tetsuya
iiC-HPC   9 4-9   2006   [Invited]
Yano Megumi, Taketsugu Tetsuya, Hori Kayako, Okamoto Hiroaki, Takenaka Shunsuke
日本液晶学会討論会講演予稿集   (2002) 239-240   Oct 2002
Crystal structures were determined for alkyl 4- [2- (perfluorooctyl) ethoxy] benzoates (F8-n), in order to clarify the intermolecular interaction responsible for the liquid crystalline behavior depending on the alkyl chain lengths. It became clear...
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   3(2)    2000   [Invited]
TAKETSUGU TETSUYA, TAJIMA NOBUO, YANAI TAKESHI, HIRAO KIMIHIKO
分子構造総合討論会講演要旨集   1996 9   Oct 1996
TSUCHIYA TAKASHI, NAKANO HARUYUKI, TAKETSUGU TETSUYA, HIRAO KIMIHIKO
分子構造総合討論会講演要旨集   1996 267   Oct 1996
TSUCHIYA TAKASHI, NAKANO HARUYUKI, TAKETSUGU TETSUYA, HIRAO KIMIHIKO
希土類   (28) 238-239   May 1996
武次徹也, 平野恒夫
分子構造総合討論会講演要旨集   1994 12   Sep 1994
神林弥生, 武次徹也, 中野隆志, 平野恒夫
分子構造総合討論会講演要旨集   1993 315   Oct 1993
武次徹也, 平野恒夫
分子構造総合討論会講演要旨集   1993 202   Oct 1993
武次徹也, 平野恒夫
分子構造総合討論会講演要旨集   1992 100   Sep 1992
武次徹也, 平野恒夫
分子構造総合討論会講演要旨集   1990 101   Oct 1990

Books etc

 
Frontiers of Quantum Chemistry
Tetsuya Taketsugu and Yu Harabuchi (Part:Contributor, Ab initio molecular dynamics study on photoisomerization reactions: Applications to azobenzene and stilbene)
Springer   2017   
π-Stacked Polymers and Molecules: Theory, Synthesis, and Properties
Takao Tsuneda and Tetsuya Taketsugu (Part:Contributor, π-Stacking on Density Functional Theory: A review)
Springer   2013   
Advances in Quantum Monte Carlo
Akira Nakayama and Tetsuya Taketsugu (Part:Contributor, Chapter 3. Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface)
ACS symposium series vol 1094   2012   
Hydrogen Bonding and Transfer in the Excited State
Tetsuya Taketsugu, Daisuke Kina, Akira Nakayama, Takeshi Noro, and Mark S. Gordon (Part:Contributor, QM/MM Study of Excited State Solvation Dynamics of Biomolecules)
Wiley   2010   
The Transition State: A Theoretical Approach
Tetsuya Taketsugu and Kimihiko Hirao (Part:Contributor, 3. Molecular Symmetry and Transition State)
Kodansha-Gordon and Breach Science Publishers   1999   

Conference Activities & Talks

 
Theoretical suggestion and experimental proof for functionalization of h-BN by gold as electrocatalysts for ORR and HER [Invited]
Tetsuya Taketsugu, Andrey Lyalin, Min Gao, and Kohei Uosaki
256th ACS National Meeting "Fundamental Understanding of Catalysis at Interface through Computational Approach"   19 Aug 2018   
Reaction Path Concept in Quantum Chemistry and Dynamics Effects [Invited]
TAKETSUGU Tetsuya
Geometry of Chemical Reaction Dynamics in Gas and Condensed Phases, TSRC workshop   17 Jul 2018   
Dynamic Reaction Routes beyond the IRC network [Invited]
TAKETSUGU Tetsuya
7th JCS SYMPOSIUM (Quantum chemistry, from methodology to applications in organic, inorganic, biochemistry and material sciences)   21 May 2018   
理論と実験のインタープレイから生まれた新しい触媒:BN/Au [Invited]
武次徹也、Andrey Lyalin、Min Gao、魚崎浩平
ワークショップ「理論と実験の融合による高難度物質変換の反応機構解明にむけて」   11 May 2018   
固有反応座標と動力学効果 [Invited]
武次徹也
ワークショップ 「複合系の理論化学・計算化学:最近の研究状況と展望」   21 Apr 2018   

Association Memberships

 
 

Research Grants & Projects

 
Ministry of Education, Culture, Sports, Science and Technology: Grants-in-Aid for Scientific Research(特定領域研究)
Project Year: 2006 - 2009    Investigator(s): Tetsuya TAKETSUGU
We have developed an ab initio molecular dynamics(AIMD)program code for excited-state processes, and applied it to several significant reactions to clarify key factors in excited-state dynamics, i.e., (1)non-adiabatic transition, (2)solvent effect...
Ministry of Education, Culture, Sports, Science and Technology: Grants-in-Aid for Scientific Research(基盤研究(B))
Project Year: 2006 - 2008    Investigator(s): Tetsuya TAKETSUGU
Direct dynamics on electronic excited states