J-GLOBAL         Last updated: Oct 7, 2019 at 18:28
Hokkaido University
Institute for Catalysis
Job title
Doctor of Engineering(Kyoto University), Master of Engineering
Research funding number

Research Areas


Academic & Professional Experience

Apr 2018
Director, Institute for Catalysis, Hokkaido University
Oct 2015
Professor, Institute for Catalysis, Hokkaido University
Oct 2012
Sep 2015
Professor, Catalysis Research Center, Hokkaido University
Oct 2011
Sep 2012
Associate Professor, Fukui Institute for Fundamental Chemistry, Kyoto University
Dec 2008
Sep 2011
Lectuerer, Department of Synthetic Chemistry and Biological Chemistry, Kyoto University
Nov 1999
Nov 2008
Assistant Professor, Department of Synthetic Chemistry and Biological Chemistry, Kyoto University
Apr 1998
Mar 1999
JSPS Young researcher(PD), Lund University (Sweden)
Apr 1999
Oct 1999
Postdoc., Lund University


Apr 1993
Mar 1998
Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University
Apr 1989
Mar 1993
Department of Synthetic Chemistry, Faculty of Engineering, Kyoto University

Awards & Honors

Aug 2013
”Asian Raising Star”, The 15-th Asian Chemical Congress Singapore
Sep 2011
QSCP Promising Scientist Award, Centre de Mecanique Ondulatoire
Young Scientist Award from Japanese Society for Molecular Science

Published Papers

Ni-catalyzed cycloisomerization between 3-phenoxy acrylic acid derivatives and alkynes via intramolecular cleavage and formation of C–O bond, to give 2,3-disubstituted benzofurans
S. Ohno, J. Qiu, R. Miyazaki, H. Aoyama, K. Murai, J. Hasegawa, M. Arisawa
Org. Lett.      Dec 2019   [Refereed]
Theoretical Study on the C-H Activation of Methane by Liquid-Metal Indium: Catalytic Activity of Small Indium Clusters
Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, M. Ratanasak, A. Nakayama, J. Hasegawa
J. Phys. Chem. A      Dec 2019   [Refereed]
Methyl‐Selective α‐Oxygenation of Tertiary Amines to Formamides by Employing Copper/Moderately Hindered Nitroxyl Radical (DMN‐AZADO or 1‐Me‐AZADO)
S. Nakai, T. Yatabe, K. Suzuki, Y. Sasano, Y. Iwabuchi, J. Hasegawa, N. Mizuno, K. Yamaguchi
Angew. Chem. Int. Ed.      Dec 2019   [Refereed]
Adsorption Mediated Tandem Acid Catalyzed Cellulose Hydrolysis by Ortho-substituted Benzoic Acids
D. P. De Chavez, M. Gao, H. Kobayashi, A. Fukuoka, J. Hasegawa
Mol. Catal.   475 110459   Oct 2019   [Refereed]
Selective Synthesis of Primary Anilines from NH3 and Cyclohexanones by Utilizing Preferential Adsorption of Styrene on the Pd Nanoparticle Surface
Y. Koizumi, X. Jin, T. Yatabe, R. Miyazaki, J. Hasegawa, K. Nozaki, N. Mizuno, K. Yamaguchi
Angew. Chem. Int. Ed.   58 10893-10897   Aug 2019   [Refereed]
Theoretical Study on the Rhodium-Catalyzed Hydrosilylation of C=C and C=O Double Bonds with Tertiary Silane
L. Zhao, N. Nakatani, Y. Sunada, H. Nagashima, J. Hasegawa
J. Org. Chem.   84 8552-8561   Jul 2019   [Refereed]
SO2-tolerant Selective Catalytic Reduction of NOx over Meso-TiO2@Fe2O3@Al2O3 Metal-based Monolith Catalysts
L. Han, M. Gao, J. Hasegawa, S. Li, Y. Shen, H. Li, L. Shi, and D. Zhang
Environ. Sci. Technol.   53 6462-6473   May 2019   [Refereed]
DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: C═C Activation via the Ethylene Dioxide Intermediate
R. Miyazaki, N. Nakatani, S. V. Levchenko, T. Yokoya, K. Nakajima, K. Hara, A. Fukuoka, and J. Hasegawa
J. Phys. Chem. C   123 12706-12715   May 2019   [Refereed]
Constraint structure optimization to a specific minimum using ionization energy
I. Harada, A. Nakayama, J. Hasegawa
J. Comput. Chem.   40 507-514   Jan 2019   [Refereed]
Experimental and theoretical study of multinuclear Indium-oxo clusters in CHA zeolite for CH4 activation at room temperature
Z. Maeno, S. Yasumura, C. Liu, T. Toyao, K. Kon, A. Nakayama, J. Hasegawa, and K. Shimizu
Phys. Chem. Chem. Phys.   21 13415-13427   Oct 2019   [Refereed]
A First-Order Interacting Space Approach to Excited-State Molecular Interaction: Solvatochromic Shift of p-Coumaric Acid and Retinal Schiff Base
K. Yanai, K. Ishimura, A. Nakayama, J. Hasegawa
J. Chem. Theory Comput.   14(7) 3643-3655   Jun 2018   [Refereed]
K. Kataoka, K. Wachi, X. Jin, K. Suzuki, Y. Sasano, Y. Iwabuchi, J. Hasegawa, N. Mizuno and K. Yamaguchi
Chem. Sci.   9 4756-4768   2018   [Refereed]
S. Tanaka, T. Nakashima, T. Maeda, M. Ratanasak, J. Hasegawa, Y. Kon, M. Tamura, and K. Sato
ACS Catal.   8 1097-1103   2018   [Refereed]
Constraint Structure Optimization to a Specific Minimum Using Ionization Energy
I. Harada, A. Nakayama, J. Hasegawa
J. Comput. Chem.   in press    2018   [Refereed]
K. Oohora, H. Meichin, L. Zhao, M. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, and T. Hayashi
J. Am. Chem. Soc.   139 17265-17268   2017   [Refereed]
A. Kimura, H. Hayama, J. Hasegawa, H. Nageh, Y. Wang, N. Naga, M. Nishida, and T. Nakano
Polym. Chem.   8 7406-7415   2017   [Refereed]
M. Tamura, R. Kishi, A. Nakayama, Y. Nakagawa, J. Hasegawa, and K. Tomishige
J. Am. Chem. Soc.   139 11857-11867   2017   [Refereed]
H. Nageh, L. Zhao, A. Nakayama, J. Hasegawa, Y. Wang, and T. Nakano
Chem. Commun.   53 8431-8434   2017   [Refereed]
Y. Ohtsuka and J. Hasegawa
J. Chem. Phys.   147 34102   2017   [Refereed]
H.Yokoyama, H. Kobayashi, J. Hasegawa, and A. Fukuoka
ACS Catal.   7 4828-4834   2017   [Refereed]
V. Kovalskii, A. Shubin, Y. Chen, D. Ovchinnikov, S. Ruzankin, J. Hasegawa, I. Zilberberg, and V. N. Parmon
Chem. Phys. Lett.   679 193-199   2017   [Refereed]
Y. Chen, J. Hasegawa, K. Yamaguchi, and S. Sakaki
Phys. Chem. Chem. Phys.   19 14947-14954   2017   [Refereed]
J. Hasegawa, R. Miyazaki, C. Maeda, and T. Ema
Chem. Rec.   16 2260-2267   2016   [Refereed]
Daichi Yoshii, Xiongjie Jin, Takafumi Yatabe, Jun-ya Hasegawa, Kazuya Yamaguchi, Noritaka Mizuno
Chem. Comm.   52(99) 14314-14317   2016   [Refereed]
Maeda Chihiro, Shimonishi Junta, Miyazaki Ray, Hasegawa Jun-ya, Ema Tadashi
Chemistry, Eur. J.   22(19) 6563   2016   [Refereed]
N. Kamimoto, N. Nakamura, A. Tsutsumi, H. Mandai, K. Mistudo, A. Wakamiya, Y. Murata, J. Hasegawa, and S. Suga
Asian J. Org. Chem   5(3) 373-379   2016   [Refereed]
Kazuma Yanai, Kazuya Ishimura, Akira Nakayama, Michael Schmidt, Mark Gordon, Jun-ya Hasegawa
J Phys. Chem. A (in press)   120(51) 10273-10280   2016   [Refereed]
Naoki Nakatani, Jun-ya Hasegawa, Yusuke Sunadab, Hideo Nagashimab
Dalton Trans.   44(44) 19344-19356   2015   [Refereed]
J. Chem. Phys   143(20)    2015   [Refereed]
Shohei Nishizawa, Jun-ya Hasegawa, Kenji Matsuda
J. Phys. Chem. C   119(34) 20169-20178   2015   [Refereed]
ALI Md. Ayub, SIDDIKI S. M. A. Hakim, KON Kenichi, HASEGAWA Junya, SHIMIZU Ken-ichi
Chemistry (Weinheim an der Bergstrasse, Germany)   20(44) 14256-14260   Sep 2014   [Refereed]
B. O. Roos, R. Lindh, J. Hasegawa, and M. Atsumi
Mol. Sci.   6(1) A0046   2012
Takashi Hirose, Jun-ya Hasegawa, Kenji Matsuda
Chem. Lett   39(5) 516-517   2010   [Refereed]
J. Comp. Chem.   30(8),1351-1359(8) 1351-1359   2009   [Refereed]
Tetrahedron   65(3), 677-689(3) 677-689   2009   [Refereed]
Chem. Mater.   21(9), 1829-1833(9) 1829-1833   2009   [Refereed]
Bull. Chem. Soc. Jpn.   82(9), 1140-1148(9) 1140-1148   2009   [Refereed]
Chem. Phys. Letters   462 (4-6), 318-320(4月6日) 318-320   2008   [Refereed]
J. Chem. Theory Comput.   3, 605-618(2) 605-618   2007   [Refereed]
J. Photochem. Photobiology A: Chemistry   189, 205-210(2月3日) 205-210   2007   [Refereed]
J. Comp. Chem.   27, 426-433(4) 426-433   2006   [Refereed]
Chem. Phys. Lett.   425, 367-371(4月6日) 367-371   2006   [Refereed]
J. Comp. Chem.   27, 1363-1372(12) 1363-1372   2006   [Refereed]
Chem. Phys. Lett.   432, 252-256(1月3日) 252-256   2006   [Refereed]
Aza-substitution Effect on the Q-band Excitations of Free-base Porphin, Chlorin, and Bacteriochlorin: SAC-CI Theoretical Study "jointly worked"
J. Por. Phtha.   9, 305    2005
J. Phys. Chem. A   109, 3187-3200(14) 3187-3200   2005   [Refereed]
Chem. Phys. Lett.   410, 90-93(1月3日) 90-93   2005   [Refereed]
Mechanism of Color-Tuning in Retinal Proteins: SAC-CI and QM/MM Study "jointly worked"
Chem. Phys. Lett.   414, 239-242    2005
Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives, Elsevier   1099-1141 1099-1141   2005   [Refereed]
Int. J. Quantum Chem.   90, 1174-1187(3) 1174-1187   2002   [Refereed]
Chem. Phys. Lettrs   335,503-509(5月6日) 503-509   2001   [Refereed]
Radical cations of perinaphthocyclopropanes. Conditions for the observation of 1.3-perinaphthadiyl radical cations "jointly worked"
J. Chem. Soc. , Perkin Trans.   2,2311-2138    2000
Theoret. Chim. Acta   102,161-164(1月6日) 161-164   1999   [Refereed]
J. Phys. Chem. A   101,446-451(4) 446-451   1998   [Refereed]
Theoretical study on the ionized states of ethylene by the SAC-CI(general-R)method "jointly worked"
Chem. Phys.   230,23-30    1998
Europhys. Letters   41,611-616(6) 611-616   1998   [Refereed]
J. Phys. Chem. B   102,10410-10419(50) 10410-10419   1998   [Refereed]
Chem. Phys. Letters   250,379-386(3月4日) 379-386   1996   [Refereed]
Chem. Phys. Letters   250,159-164(2) 159-164   1996   [Refereed]
Chem. phys. Letters   250,437-442(5月6日) 437-442   1996   [Refereed]
Chem. Phys. Letters   256,220-228(1月2日) 220-228   1996   [Refereed]
J. Am. Chem. Soc.   117, 10950-10958(44) 10950-10958   1995   [Refereed]
Theoret. Chim. Acta.   92,351-359    1995
J. Am. Chem. Soc.   116, 10338-10339(22) 10338-10339   1994   [Refereed]


Transition States of Spin-State Crossing Reactions from Organometallics to Biomolecular Excited States
Frontiers of Quantum Chemistry   289-314   2018   [Refereed][Invited]
Shokubai   59(4) 176   2017
Spectral Tuning Mechanism in Photofunctional Proteins: A SAC-CI Theoretical Study "jointly worked"
Frontiers of Computational Science 2008   1-8    2008
光合成・視覚・生物発光の初期過程:SAC‐CI法による研究,"jointly worked"
固体物理   43 (11), 147-155    2008
光合成研究   18, 43-49    2008
A Review of the SAC-CI Applications to the Excited States of Porphyrin Compounds: How Q-band absorptions are controlled?"jointly worked"
Comp. letters   in press    2008
Exploring Photo-Biology and Bio-Spectroscopy with the SAC-CI (Symmetry-Adapted Cluster-Configuration Interaction) Method"jointly worked"
Radiation Induced Molecular Phenomena in Nucleic Acid: A Comprehensive Theoretical and Experimental Analysis,Springer   93-124    2008
実験化学講座 第5版、12巻 計算化学、丸善   202-210    2004
Excited states and electron transfer in the photosynthetic reaction center of Phodopseudomonas viridis: SAC-CI study "jointly worked"
Protein, Nucleic acid and Enzyme   45,587-594    2000

Conference Activities & Talks

Exploring the Enantioselective Mechanism of Pd Catalyst with Polyquinoxaline Ligand for Asymmetric Hydrosilylation of Styrene [Invited]
M. Ratanasak, T. Yamamoto, M. Suginome, and J. Hasegawa
2019 National Symposium for Molecular Chirality   21 Oct 2018   
Computational Chemistry with Constraint Force [Invited]
J. Hasegawa
A Satellite Symposium to celebrate Prof. Kenichi Fukui's 100th birthday   13 Oct 2018   
Methane to Ethane Conversion by Liquid Metal Indium: A DFT Mechanistic Study [Invited]
Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, and J. Hasegawa
2018 International Symposium on Advancement and Prospect of Catalysis Science & Technology   27 Jul 2018   
Theoretical Study on Reaction Mechanisms Involving Intersystem Crossing [Invited]
Pure and Applied Chemistry International Conference 2018 (PACCON 2018)   9 Feb 2018   
Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point [Invited]
The 8-th Asia Pacific Association of Theoretical and Computational Chemists (APATCC8)   15 Dec 2017   
Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point [Invited]
Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory   8 Dec 2017   
Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point [Invited]
The XXII-th Quantum Systems in Chemistry, Physics, and Biology (QSCP)   19 Oct 2017   
系間交差を含む触媒反応経路に関する理論的研究 [Invited]
触媒・電池元素戦略研究拠点 第11回公開シンポジウム   4 Oct 2017   
Theoretical Study of Frustrated Lewis Pair for Activation of Stable Chemical Bonds [Invited]
J. Hasegawa, M. Ohbo, Y. Hoshimoto, and S. Ogoshi
The 21th International Annual Symposium on Computational Science and Engineering (ANSCSE 21)   4 Aug 2017   
Excited-State Molecular Interactions: a First-Order Interacting Space Approach [Invited]
3rd Japan-Thai workshop on Theoretical and Computational Chemistry 2017   14 Jul 2017   
Constraint Structure Optimization for a Particular Energy Minimum [Invited]
2017 Summer Symposium of KCS-Physical Chemistry Division and 2017 Korea-Japan Molecular Science Symposium   11 Jul 2017   
Excited-State Molecular Interactions: a First-Order Interacting Space Approach [Invited]
J. Hasegawa, K. Yanai, K. Ishimura
International Symposium on Pure & Applied Chemistry (ISPAC) 2017   9 Jun 2017   
Constraint Structure Optimization on Potential Energy Surface [Invited]
Jun-ya Hasegawa
Thai-Japan Symposium in Chemistry   15 Nov 2016   
Transition states of spin-crossing reactions [Invited]
Jun-ya Hasegawa
EMN Meeting on Computation and Theory   13 Oct 2016   
Transition states of spin-crossing reactions [Invited]
International Symposium on Pure & Applied Chemistry (ISPAC) 2016 “Recent Advances in Pure & Applied Chemistry”   16 Aug 2016   
Theoretical Study of Excited States of Photosynthetic Reaction Center: Photoabsorption, electron transfer, and photoprotection [Invited]
The 2016 Pure and Applied Chemistry Internati The onal Conference (PACCON 2016)   11 Feb 2016   
CO2 fixation mechanism of bifunctional porphyrin catalyst: a theoretical study [Invited]
PACIFICHEM 2015   15 Dec 2015   
Theoretical Study of CO2 Fixation by a Bifunctional Porphyrin Catalyst [Invited]
ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Comple Systems   25 Nov 2015   
Excited states and molecular interactions in photofunctional proteins [Invited]
Computational Approaches for the Study of Chemical and Biological Systems, Centro de Investigaciones Biol?gicas, CIB-CSIC   23 Nov 2015   
Theoretical Study on the Color Tuning Mechanism of Photo-functional Proteins: Excited States and Molecular interactions [Invited]
2012 HU - NU - SNU - NIMS/MANA Joint Symposium, ”Challenges in Advanced Chemistry of Asia”   Dec 2012   
Configuration Interaction in Quantum Chemistry
MAterial Simulation in Petaflops era (MASP2012), Institute for Solid State Physics   25 Jun 2012   
Color-tuning in Photo-functional Proteins: Electronic Structure and Interactions [Invited]
The 17-th International Symposium on Bioluminescence and Chemiluminescence   May 2012   

Research Grants & Projects

Development of a theory of molecular interaction in excited states
Grant-in-Aid for Scientific Research
Project Year: 2009 - 2011
Ministry of Education, Culture, Sports, Science and Technology: Grants-in-Aid for Scientific Research(特定領域研究)
Project Year: 2007 - 2010    Investigator(s): Kenji MATSUDA
A diarylethene-pyrene-diarylethene triad were synthesized to investigate the photoinduced two-dimensional ordering change at a solution-HOPG interface. A new ordering appeared upon irradiation with UV light and returned to the original ordering up...
Quantum Computational Study on the Molecular Design for the Photodynamic Therapy
Funded Research
Project Year: 2008 - 2008
Development of Excited-State Theory for Application in Photobiology
Grant-in-Aid for Scientific Research
Project Year: 2008 - 2009
Ministry of Education, Culture, Sports, Science and Technology: Grants-in-Aid for Scientific Research(若手研究(B))
Project Year: 2006 - 2008    Investigator(s): Jun-ya HASEGAWA