Organization
Graduate School of Science Department of Chemistry Lecturer
School of Science Department of Chemistry
School of Science Department of Chemistry
Title
Lecturer
Affiliation
Institute of Science
TOYOTA Kazuo
Position
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Graduate School of Science Department of Chemistry
Lecturer 2022.04 - Now
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School of Science Department of Chemistry
Lecturer 2022.04 - Now
Degree
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D.Eng. （ Kyoto University ）
Research Areas
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Nanotechnology/Materials / Fundamental physical chemistry
Research Interests
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磁性
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スピンハミルトニアン
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電子相関理論
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高スピン分子
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有機ラジカル
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電子スピン共鳴
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微細構造
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分子軌道法
Research subject summary
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Development and application of computational methods based on electronic structure theory for quantum chemistry. Theoretical calculation of molecular properties related to electron spins, including spin Hamiltonian parameters, especially for zero-filed splitting tensor.
Research Career
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Quantum Chemistry
Electronic Structure Theory, Electron Spin Resonance Joint Research in Organization
1995.04 - Now
Professional Memberships
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Chemical society of Japan
Domestic
Education
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Kyoto University Department of Synthetic and Biological Chemistry Doctor's Course Accomplished credits for doctoral program
- 2001
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Kyoto University Department of Synthetic Chemistry Graduated/Completed
- 1995
Papers
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Spin-Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting Tensors
ChemPhysChem 11 ( 14 ) 3146 - 3151 2010
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Kenji Sugisaki, Hiroyuki Wakimoto, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui
The Journal of Physical Chemistry Letters 13 ( 48 ) 11105 - 11111 2022.11（ ISSN:1948-7185 ） （ eISSN:1948-7185 ）
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Kenji Sugisaki, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui
Communications Chemistry 5 ( 1 ) 84 2022.07
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Quantum Algorithm for Full Configuration Interaction Calculations without Controlled Time Evolutions
Kenji Sugisaki, Chikako Sakai, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui
The Journal of Physical Chemistry Letters 12 ( 45 ) 11085 - 11089 2021.11（ ISSN:1948-7185 ） （ eISSN:1948-7185 ）
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Bayesian phase difference estimation: a general quantum algorithm for the direct calculation of energy gaps Reviewed
Sugisaki Kenji, Sakai Chikako, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23 ( 36 ) 20152 - 20162 2021.09（ ISSN:1463-9076 ）
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Smallest Organic Tetracation in the Gas Phase: Stability of Multiply Charged Diiodoacetylene Produced in Intense Femtosecond Laser Fields Reviewed
Kawaguchi Takashi, Kitagawa Kosei, Toyota Kazuo, Kozaki Masatoshi, Okada Keiji, Nakashima Nobuaki, Yatsuhashi Tomoyuki
JOURNAL OF PHYSICAL CHEMISTRY A 125 ( 36 ) 8014 - 8024 2021.09（ ISSN:1089-5639 ）
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Molecular Optimization for Nuclear Spin State Control via a Single Electron Spin Qubit by Optimal Microwave Pulses: Quantum Control of Molecular Spin Qubits Reviewed
Shibata Taiki, Yamamoto Satoru, Nakazawa Shigeaki, Lapasar Elham Hosseini, Sugisaki Kenji, Maruyama Koji, Toyota Kazuo, Shiomi Daisuke, Sato Kazunobu, Takui Takeji
APPLIED MAGNETIC RESONANCE 2021.08（ ISSN:0937-9347 ）
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Quantum Algorithm for the Direct Calculations of Vertical Ionization Energies Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12 ( 11 ) 2880 - 2885 2021.03（ ISSN:1948-7185 ）
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A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
CHEMICAL SCIENCE 12 ( 6 ) 2121 - 2132 2021.02（ ISSN:2041-6520 ）
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A probabilistic spin annihilation method for quantum chemical calculations on quantum computers Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 ( 37 ) 20990 - 20994 2020.10（ ISSN:1463-9076 ）
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Trityl-Aryl-Nitroxide-Based Genuinely g-Engineered Biradicals, As Studied by Dynamic Nuclear Polarization, Multifrequency ESR/ENDOR, Arbitrary Wave Generator Pulse Microwave Waveform Spectroscopy, and Quantum Chemical Calculations Reviewed
Sato Kazunobu, Hirao Rei, Timofeev Ivan, Krumkacheva Olesya, Zaytseva Elena, Rogozhnikova Olga, Tormyshev Victor M., Trukhin Dmitry, Bagryanskaya Elena, Gutmann Torsten, Klimavicius Cyvytautas, Buntkowsky Gerd, Sugisaki Kenji, Nakazawa Shigeaki, Matsuoka Hideto, Toyota Kazuo, Shiomi Daisuke, Takui Takeji
JOURNAL OF PHYSICAL CHEMISTRY A 123 ( 34 ) 7507 - 7517 2019.08（ ISSN:1089-5639 ）
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Quantum chemistry on quantum computers: quantum simulations of the time evolution of wave functions under the S-2 operator and determination of the spin quantum number S Reviewed
Sugisaki Kenji, Nakazawa Shigeaki, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21 ( 28 ) 15356 - 15361 2019.07（ ISSN:1463-9076 ）
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Quantum Chemistry on Quantum Computers: A Method for Preparation of Multiconfigurational Wave Functions on Quantum Computers without Performing Post-Hartree-Fock Calculations Reviewed
Sugisaki Kenji, Nakazawa Shigeaki, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
ACS CENTRAL SCIENCE 5 ( 1 ) 167 - 175 2019.01（ ISSN:2374-7943 ）
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ESR analyses of picket fence Mn-II and 6th ligand coordinated Fe-III porphyrins (S=5/2) and a Co-II(hfac) complex (S=3/2) with sizable ZFS parameters revisited: a full spin Hamiltonian approach and quantum chemical calculations Reviewed
Yamane Takeshi, Sugisaki Kenji, Matsuoka Hideto, Sato Kazunobu, Toyota Kazuo, Shiomi Daisuke, Takui Takeji
DALTON TRANSACTIONS 47 ( 46 ) 16429 - 16444 2018.12（ ISSN:1477-9226 ）
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Kenji Sugisaki, Satoru Yamamoto, Shigeaki Nakazawa, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui
Chemical Physics Letters: X 1 100002 2018.12
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Behaviour of DFT-based approaches to the spin-orbit term of zero-field splitting tensors: a case study of metallocomplexes, M-III(acac)(3) (M = V, Cr, Mn, Fe and Mo) Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19 ( 44 ) 30128 - 30138 2017.11（ ISSN:1463-9076 ）
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Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexes Reviewed
Yamane Takeshi, Sugisaki Kenji, Nakagawa Tomoki, Matsuoka Hideto, Nishio Takahisa, Kinjyo Shigemori, Mori Nobuyuki, Yokoyama Satoshi, Kawashima Chika, Yokokura Naoki, Sato Kazunobu, Kanzaki Yuki, Shiomi Daisuke, Toyota Kazuo, Dolphin David H., Lin Wei-Ching, McDowell Charles A., Tadokoro Makoto, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19 ( 36 ) 24769 - 24791 2017.09（ ISSN:1463-9076 ）
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Structural Determination of a DNA Oligomer for a Molecular Spin Qubit Lloyd Model of Quantum Computers Reviewed
Yamamoto Satoru, Nakazawa Shigeaki, Sugisaki Kenji, Maekawa Kensuke, Sato Kazunobu, Toyota Kazuo, Shiomi Daisuke, Takui Takeji
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 231 ( 2 ) 439 - 458 2017.02（ ISSN:0942-9352 ）
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Quasi-Restricted Orbital Treatment for the Density Functional Theory Calculations of the Spin-Orbit Term of Zero-Field Splitting Tensors Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
JOURNAL OF PHYSICAL CHEMISTRY A 120 ( 49 ) 9857 - 9866 2016.12（ ISSN:1089-5639 ）
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Intact Four-atom Organic Tetracation Stabilized by Charge Localization in the Gas Phase Reviewed
Yatsuhashi Tomoyuki, Toyota Kazuo, Mitsubayashi Naoya, Kozaki Masatoshi, Okada Keiji, Nakashima Nobuaki
CHEMPHYSCHEM 17 ( 19 ) 2977 - 2981 2016.10（ ISSN:1439-4235 ）
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Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open Shell Molecules Reviewed
Sugisaki Kenji, Yamamoto Satoru, Nakazawa Shigeaki, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji
JOURNAL OF PHYSICAL CHEMISTRY A 120 ( 32 ) 6459 - 6466 2016.08（ ISSN:1089-5639 ）
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Adiabatic quantum computing with spin qubits hosted by molecules Reviewed
Yamamoto Satoru, Nakazawa Shigeaki, Sugisaki Kenji, Sato Kazunobu, Toyota Kazuo, Shiomi Daisuke, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17 ( 4 ) 2742 - 2749 2015.01（ ISSN:1463-9076 ）
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An ab initio MO study of heavy atom effects on the zero-field splitting tensors of high-spin nitrenes: how the spin-orbit contributions are affected Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16 ( 19 ) 9171 - 9181 2014（ ISSN:1463-9076 ）
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Pulsed electron spin nutation spectroscopy for weakly exchange-coupled multi-spin molecular systems with nuclear hyperfine couplings: a general approach to bi- and triradicals and determination of their spin dipolar and exchange interactions Reviewed
Ayabe Kazuki, Sato Kazunobu, Nakazawa Shigeaki, Nishida Shinsuke, Sugisaki Kenji, Ise Tomoaki, Morita Yasushi, Toyota Kazuo, Shiomi Daisuke, Kitagawa Masahiro, Suzuki Shuichi, Okada Keiji, Takui Takeji
MOLECULAR PHYSICS 111 ( 18-19 ) 2767 - 2787 2013.10（ ISSN:0026-8976 ）
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Oxo-sulfido- and oxo-selenido-molybdenum(VI) complexes possessing a dithiolene ligand related to the active sites of hydroxylases of molybdoenzymes: low temperature preparation and characterisation Reviewed
Sugimoto Hideki, Tatemoto Susumu, Toyota Kazuo, Ashikari Kenji, Kubo Minoru, Ogura Takashi, Itoh Shinobu
CHEMICAL COMMUNICATIONS 49 ( 39 ) 4358 - 4360 2013（ ISSN:1359-7345 ）
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A new series of bis(ene-1,2-dithiolato)tungsten(IV), -(V), -(VI) complexes as reaction centre models of tungsten enzymes: Preparation, crystal structures and spectroscopic properties Reviewed
Sugimoto Hideki, Hatakeda Kohei, Toyota Kazuo, Tatemoto Susumu, Kubo Minoru, Ogura Takashi, Itoh Shinobu
DALTON TRANSACTIONS 42 ( 9 ) 3059 - 3070 2013（ ISSN:1477-9226 ）
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Time-Resolved Electron Paramagnetic Resonance and Phosphorescence Studies of the Lowest Excited Triplet States of Rh(III) Corrole Complexes Reviewed
Tanabe Mana, Matsuoka Hideto, Ohba Yasunori, Yamauchi Seigo, Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Takui Takeji, Goldberg Israel, Saltsman Irena, Gross Zeev
JOURNAL OF PHYSICAL CHEMISTRY A 116 ( 39 ) 9662 - 9673 2012.10（ ISSN:1089-5639 ）
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Complete assignment of spin sublevels in the lowest excited triplet state of corrole compounds by time-resolved EPR spectroscopy Reviewed
Yamauchi Seigo, Tanabe Mana, Ohba Yasunori, Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Takui Takeji, Saltsman Irena
CHEMICAL PHYSICS LETTERS 521 64 - 68 2012.01（ ISSN:0009-2614 ）
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A Synthetic Two-Spin Quantum Bit: g-Engineered Exchange-Coupled Biradical Designed for Controlled-NOT Gate Operations Reviewed
Nakazawa Shigeaki, Nishida Shinsuke, Ise Tomoaki, Yoshino Tomohiro, Mori Nobuyuki, Rahimi Robabeh D., Sato Kazunobu, Morita Yasushi, Toyota Kazuo, Shiomi Daisuke, Kitagawa Masahiro, Hara Hideyuki, Carl Patrick, Hoefer Peter, Takui Takeji
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 51 ( 39 ) 9860 - 9864 2012（ ISSN:1433-7851 ）
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Trinitroxide-Trioxytriphenylamine: Spin-State Conversion from Triradical Doublet to Diradical Cation Triplet by Oxidative Modulation of a p-Conjugated System Reviewed
Suzuki Shuichi, Nagata Atsuki, Kuratsu Masato, Kozaki Masatoshi, Tanaka Rika, Shiomi Daisuke, Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Takui Takeji, Okada Keiji
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 51 ( 13 ) 3193 - 3197 2012（ ISSN:1433-7851 ）
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Pulsed electron spin nutation spectroscopy of weakly exchange-coupled biradicals: a general theoretical approach and determination of the spin dipolar interaction Reviewed
Ayabe Kazuki, Sato Kazunobu, Nishida Shinsuke, Ise Tomoaki, Nakazawa Shigeaki, Sugisaki Kenji, Morita Yasushi, Toyota Kazuo, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14 ( 25 ) 9137 - 9148 2012（ ISSN:1463-9076 ）
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Intramolecular Hydrogen Bonding in Calix[4]arene-Based Nitroxide Monoradical and Biradical as Studied by CW-ESR and Pulse-ESR HYSCORE Spectroscopy Reviewed
Sawai Takatoshi, Sato Kazunobu, Shiomi Daisuke, Toyota Kazuo, Wang Qi, Wang Jia-Song, Li Yong, Wu Guo-Shi, Takui Takeji
APPLIED MAGNETIC RESONANCE 41 ( 2-4 ) 337 - 352 2011.12（ ISSN:0937-9347 ）
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Sugimoto Hideki, Tajima Reiko, Toyota Kazuo, Miyake Hiroyuki, Itoh Shinobu
公益社団法人 日本化学会 CHEMISTRY LETTERS 40 ( 10 ) 1146 - 1148 2011.10（ ISSN:0366-7022 ）
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Chemical-intuition based LMO transformation simplifies excited-state wave functions of peptides Reviewed
Hasegawa Jun-ya, Kawatsu Tsutomu, Toyota Kazuo, Matsuda Kenji
CHEMICAL PHYSICS LETTERS 508 ( 1-3 ) 171 - 176 2011.05（ ISSN:0009-2614 ）
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ESR and H-1-, F-19-ENDOR/TRIPLE Study of Fluorinated Diphenylnitroxides as Synthetic Bus Spin-Qubit Radicals with Client Qubits in Solution Reviewed
Yoshino Tomohiro, Nishida Shinsuke, Sato Kazunobu, Nakazawa Shigeaki, Rahimi Robabeh D., Toyota Kazuo, Shiomi Daisuke, Morita Yasushi, Kitagawa Masahiro, Takui Takeji
JOURNAL OF PHYSICAL CHEMISTRY LETTERS 2 ( 5 ) 449 - 453 2011.03（ ISSN:1948-7185 ）
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Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13 ( 15 ) 6970 - 6980 2011（ ISSN:1463-9076 ）
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Spin-Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting Tensors Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji
CHEMPHYSCHEM 11 ( 14 ) 3146 - 3151 2010.10（ ISSN:1439-4235 ）
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Reduction of Bis(dithiolene)oxo(disulfido)tungsten(VI) Complex with Dihydrogen Related to the Chemical Function of the Fourth Tungsten-Containing Enzyme (WOR4) from Pyrococcus furiosus Reviewed
Sugimoto Hideki, Tano Hiroyuki, Toyota Kazuo, Tajima Reiko, Miyake Hiroyuki, Takahashi Isao, Hirota Shun, Itoh Shinobu
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 132 ( 1 ) 8 - + 2010.01（ ISSN:0002-7863 ）
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High-Spin Nitrene Fine-Structure ESR Spectroscopy in Frozen Rigid Glasses: Exact Analytical Expressions for the Canonical Peaks and A D-Tensor Gradient Method for Line Broadening Reviewed
Koto Teruaki, Sugisaki Kenji, Sato Kazunobu, Shiomi Daisuke, Toyota Kazuo, Itoh Koichi, Wasserman Edel, Lahti Paul M., Takui Takeji
APPLIED MAGNETIC RESONANCE 37 ( 1-4 ) 703 - 736 2010.01（ ISSN:0937-9347 ）
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Random-Orientation High-Spin Electron Spin Resonance Spectroscopy and Comprehensive Spectral Analyses of the Quintet Dicarbene and Dinitrene with meta-Topological Linkers: Origins of Peculiar Line-Broadening in Fine-Structure ESR Spectra in Organic Rigid Glasses Reviewed
Koto Teruaki, Sato Kazunobu, Shiomi Daisuke, Toyota Kazuo, Itoh Koichi, Wasserman Edel, Takui Takeji
JOURNAL OF PHYSICAL CHEMISTRY A 113 ( 34 ) 9521 - 9526 2009.08（ ISSN:1089-5639 ）
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Ab initio calculations of spin-orbit contribution to the zero-field splitting tensors of n pi* excited states by the CASSCF method with MRMP2 energy correction Reviewed
Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Kitagawa Masahiro, Takui Takeji
CHEMICAL PHYSICS LETTERS 477 ( 4-6 ) 369 - 373 2009.08（ ISSN:0009-2614 ）
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QUANTUM COMPUTING USING PULSE-BASED ELECTRON-NUCLEAR DOUBLE RESONANCE (ENDOR): MOLECULAR SPIN-QUBITS Reviewed
Kazuo Sato, Shigeki Nakazawa, Robabeh D. Rahimi, Shinsuke Nishida, Tomoaki Ise, Daisuke Shimoi, Kazuo Toyota, Yasushi Morita, Masahiro Kitagawa, Parick Carl, Peter Hoefner, Takeji Takui
WORLD SCIENTIFIC PUBL CO PTE LTD MOLECULAR REALIZATIONS OF QUANTUM COMPUTING 2007 2 58 - 162 2009（ ISSN:1793-7299 ）
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Molecular electron-spin quantum computers and quantum information processing: pulse-based electron magnetic resonance spin technology applied to matter spin-qubits Reviewed
Sato Kazunobu, Nakazawa Shigeaki, Rahimi Robabeh, Ise Tomoaki, Nishida Shinsuke, Yoshino Tomohiro, Mori Nobuyuki, Toyota Kazuo, Shiomi Daisuke, Yakiyama Yumi, Morita Yasushi, Kitagawa Masahiro, Nakasuji Kazuhiro, Nakahara Mikio, Hara Hideyuki, Carl Patrick, Hoefer Peter, Takui Takeji
JOURNAL OF MATERIALS CHEMISTRY 19 ( 22 ) 3739 - 3754 2009（ ISSN:0959-9428 ）
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High-Spin Nitrene Fine-Structure ESR Spectroscopy in Frozen Rigid Glasses: Exact Analytical Expressions for the Canonical Peaks and A D-Tensor Gradient Method for Line-Broadening
37 703 - 736 2009
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Ab initio calculations of spin-orbit contribution to the zero-field splitting tensors of nπ* excited states by the CASSCF method with MRMP2 energy correction
Chemical Physics Letters 477 ( 42831 ) 369 - 373 2009
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ISE TOMOAKI, KITAGAWA MASAHIRO, TAKUI TAKEJI, NAKAZAWA SHIGEAKI, YOSHINO TOMOHIRO, MORI NOBUYUKI, NISHIDA SHINSUKE, SATO KAZUNOBU, TOYOTA KAZUO, SHIOMI DAISUKE, MORITA YASUSHI
The Society of Physical Organic Chemistry, Japan, Abstracts of Symposium on Physical Organic Chemistry 2008 ( 0 ) 277 - 277 2008
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Nishida Shinsuke, Kitagawa Masahiro, Takui Takeji, Ise Tomoaki, Yoshino Tomohiro, Nakazawa Shigeaki, Mori Nobuyuki, Sato Kazunobu, Toyota Kazuo, Shiomi Daisuke, Morita Yasushi
The Society of Physical Organic Chemistry, Japan, Abstracts of Symposium on Physical Organic Chemistry 2008 ( 0 ) 276 - 276 2008
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Macrocyclic high-spin (S=2) molecule: Spin identification of a sterically rigid metacyclophane-based nitroxide tetraradical by two-dimensional electron spin transient nutation spectroscopy Reviewed
Sawai Takatoshi, Sato Kazunobu, Ise Tomoaki, Shiomi Daisuke, Toyota Kazuo, Morita Yasushi, Takui Takeji
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 47 ( 21 ) 3988 - 3990 2008（ ISSN:1433-7851 ）
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Macrocyclic High-Spin (S = 2) Molecule: Spin Identification of A Sterically Rigid Metacyclophane-Based Nitroxide Tetraradical by Two-Dimensional Electron Spin Transient Nutation Spectroscopy
Angewandte Chemie International Edition 47 3988 - 3990 2008
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Implementation of molecular spin quantum computing by pulsed ENDOR technique: Direct observation of quantum entanglement and spinor Reviewed
Kazunobu Sato, Robabeh Rahimi, Nobuyuki Mori, Shinsuke Nishida, Kazuo Toyota, Daisuke Shiomi, Yasushi Morita, Akira Ueda, Shuichi Suzuki, Ko Furukawa, Toshikazu Nakamura, Masahiro Kitagawa, Kazuhiro Nakasuji, Mikio Nakahara, Hideyuki Hara, Patrick Carl, Peter Hoefer, Takeji Takui
ELSEVIER PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 40 ( 2 ) 363 - 366 2007.12（ ISSN:1386-9477 ）
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A quantum and deductive chemical study for all congeners of polybromo/chlorodibenzo-p-dioxin and polybromo/chlorodibenzofuran Reviewed
Sakai Mamoru, Toyota Kazuo, Takui Takeji
JOURNAL OF CHEMICAL INFORMATION AND MODELING 46 ( 3 ) 1269 - 1275 2006.05（ ISSN:1549-9596 ）
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An Ab Initio MO Analysis for Electronic Excited States of High-Spin Quintet Phenylene-1,3-dinitrene Reviewed
Angewandte Chemie International Edition 45 2257 - 2260 2006
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Diamagnetic-paramagnetic conversion of tris(2-pyridylthio)methylcopper(II) through a structural change from trigonal bipyramidal to octahedral Reviewed
Santo Ryoko, Miyamoto Riichi, Tanaka Rika, Nishioka Takanori, Sato Kazunobu, Toyota Kazuo, Obata Makoto, Yano Shigenobu, Kinoshita Isamu, Ichimura Akio, Takui Takeji
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 ( 45 ) 7611 - 7614 2006（ ISSN:1433-7851 ）
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Ab initio MO analysis of the excited electronic states of high-spin quintet 2-methylphenylene-1,3-dinitrene Reviewed
Sugisaki K, Toyota K, Sato K, Shiomi D, Takui T
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 45 ( 14 ) 2257 - 2260 2006（ ISSN:1433-7851 ）
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An Ab Initio MO Analysis for Electronic Excited States of High-Spin Quintet Phenylene-1,3-dinitrene
Angewandte Chemie International Edition 45 2257 - 2260 2006
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Pulsed endor-based quantum information processing Reviewed
Rahimi R, Sato K, Furukawa K, Toyota K, Shiomi D, Nakamura T, Kitagawa M, Takui T
INTERNATIONAL JOURNAL OF QUANTUM INFORMATION 3 197 - 204 2005.11（ ISSN:0219-7499 ）
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Analytical Energy Gradient of the Symmetry-Adapted-Cluster Configuration-Interaction General-R Method for Singlet to Septet Ground and Excited States
Journal of Chemical Physics 120 ( 6 ) 2593 - 2605 2004
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SAC-CI general-R method: theory and applications to the multi-electron processes
Reviews in Modern Quantum Chemistry, World Scientific, Singapore 293 - 319 2002
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Elimination of singularities in molecular orbital derivatives: Minimum orbital-deformation (MOD) method
Chemical Physics Letters 356 1 - 6 2002
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Analytical energy gradients of the excited, ionized, and electron-attached states calculated by the SAC-CI general-R method
Chemical Physics Letters 347 493 - 498 2001
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Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method
350 351 - 358 2001
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Excited states of free base phthalocyanine studied by the SAC-CI method
A101 446 - 451 1997
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SAC-CI study of the excited states of free base tetrazaporphin
Chemical Physics Letters 250 437 - 442 1996
Books and Other Publications
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Let's startケミストリー : Lamb教授の英語ライブ講義で学ぶ
プレイヤー 智子, 築部 浩, 豊田 和男, 村井 利昭, 竹内 豊英, 幅田 揚一, 桑原 俊介, 長谷川 美貴, Lim Lee Wah, 寺岡 淳二, Lamb John D.（ Role： Sole author）
三共出版 2009 （ ISBN:9784782706091 ）
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Let's startケミストリー : Lamb教授の英語ライブ講義で学ぶ
プレイヤー 智子, 築部 浩, 豊田 和男, 村井 利昭, 竹内 豊英, 幅田 揚一, 桑原 俊介, 長谷川 美貴, Lim Lee Wah, 寺岡 淳二, Lamb John D（ Role： Sole author）
三共出版 2009 （ ISBN:9784782706091 ）
MISC
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Shigeaki Nakazawa, Shinsuke Nishida, Kazunobu Sato, Kazunobu Sato, Kazuo Toyota, Kazuo Toyota, Daisuke Shiomi, Daisuke Shiomi, Yasushi Morita, Kenji Sugisaki, Kenji Sugisaki, Elham Hosseini, Elham Hosseini, Koji Maruyama, Satoru Yamamoto, Masahiro Kitagawa, Masahiro Kitagawa, Takeji Takui, Takeji Takui
Lecture Notes in Physics 911 605 - 624 2016.01（ ISSN:0075-8450 ）
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グラフェンフラグメント骨格をもつ中性ラジカルの三重項熱励起子1次元鎖のESRによる研究
日比孝紀, 上田顕, 森口実紀, 福井晃三, 森田靖, 中筋一弘, 中澤重顕, 杉崎研司, 吉野共広, 佐藤和信, 塩見大輔, 豊田和男, 工位武治
電子スピンサイエンス学会年会講演要旨集 50th 2011
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中性ラジカルトリオキソトリアンギュレンTOT誘導体の三重項熱励起子のESRによる研究
日比紀孝, 上田顕, 森田靖, 中澤重顕, 杉崎研司, 佐藤和信, 塩見大輔, 豊田和男, 工位武治, 森口実紀, 福井晃三, 中筋一弘
日本化学会講演予稿集 91st ( 2 ) 2011（ ISSN:0285-7626 ）
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ヘキサメトキシフェナレニルの高分解能溶液ESRスペクトルと電子状態
佐藤和信, 佐藤和信, 原雄太, 吉田健太, 鈴木修一, 上田顕, 森田靖, 森田靖, 豊田和男, 豊田和男, 塩見大輔, 塩見大輔, 岡田惠次, 中筋一弘, 工位武治, 工位武治
分子科学討論会講演プログラム&要旨(Web) 4th 2010
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有機ラジカル量子ビット Reviewed
工位武治, 中澤重顕, 佐藤和信, 塩見大輔, 豊田和男
機能材料 28 ( 7 ) 49 - 61 2008
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Generation and interconversion of molecular-spin based entangled states by pulsed ENDOR technique
佐藤和信, RAHIMI Robabeh, 新納隆, 西田辰介, 上田顕, 鈴木修一, 森田靖, 古川貢, 豊田和男, 塩見大輔, 中村敏和, 北川勝浩, 中筋一弘, 原英之, 工位武治
日本化学会講演予稿集 86th ( 1 ) 2006（ ISSN:0285-7626 ）
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Pulsed endore-based quantum information processing Reviewed
Robabeh Rahimi, Kazunobu Sato, Kou Furukawa, Kazuo Toyota, Daisuke Shiomi, Toshihiro Nakamura, Masahiro Kitagawa, Takeji Takui
International Journal of Quantum Information 3 197 - 204 2005.11（ ISSN:0219-7499 ）
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T Koto, K Toyota, K Sato, D Shiomi, T Takui
WORLD SCIENTIFIC PUBL CO PTE LTD Bioluminescence & Chemiluminescence: Progress and Perspectives 167 - 170 2005
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パルスENDOR法による分子スピン量子情報操作
佐藤和信, RAHIMI Robabeh, 新納隆, 西田辰介, 上田顕, 鈴木修一, 森田靖, 古川貢, 豊田和男, 塩見大輔, 中村敏和, 北川勝浩, 中筋一弘, 工位武治
電子スピンサイエンス学会年会講演要旨集 44th 2005
Presentations
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Theoretical calculation of zero-field splitting tensor of purely organic compounds in triplet excited states Invited International conference
K. Toyota, Y. Moriya, T. Nozaki, K. Sugisaki, K. Sato, D. Shiomi, and Takeji Takui.
The 13th Japanese-Russian Workshop 2019.11
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Quantum Chemical Calculation of Molecular Properties by Triplet SAC-CI Method Invited International conference
Kazuo Toyota
The 5th International WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers: Quantum Algorithms 2018 2018.03
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Quantum Chemical Calculation of Molecular Properties by Triplet SAC-CI Method Domestic conference
Kazuo Toyota
The 5th International WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers: Quantum Algorithms 2018 2018.03
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Formulation of coupling anisotropy function for symmetry-adapted-cluster configuration-interaction theory International conference
K. Toyota, K. Sugisaki, K. Sato, D. Shiomi, T. Takui
Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory 2017.12
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Formulation of coupling anisotropy function for symmetry-adapted-cluster configuration-interaction theory Domestic conference
K. Toyota, K. Sugisaki, K. Sato, D. Shiomi, T. Takui
Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory 2017.12
Works
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 他
2017.07-Now
Outline of collaborative research (seeds)
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Quantum chemical calculation of molecules
2003-
Other subsidies, etc.
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高次相対論項とＱＥＤ補正を含んだ電子相関理論に基づく電磁気分子物性の高精度計算
文部科学省 2017.04
Charge of on-campus class subject
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化学実験1
2024 Weekly class Undergraduate
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化学特別演習2A
2024 Intensive lecture Graduate school
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化学特別演習1A
2024 Intensive lecture Graduate school
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化学特別研究2A
2024 Intensive lecture Graduate school
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化学特別研究1A
2024 Intensive lecture Graduate school
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研究企画ゼミナール
2024 Intensive lecture Graduate school
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化学特別演習5A
2024 Intensive lecture Graduate school
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化学特別演習4A
2024 Intensive lecture Graduate school
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化学特別演習3A
2024 Intensive lecture Graduate school
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化学特別研究5A
2024 Intensive lecture Graduate school
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化学特別研究4A
2024 Intensive lecture Graduate school
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化学特別研究3A
2024 Intensive lecture Graduate school
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基礎化学実験
2024 Weekly class Graduate school
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化学実験Ⅱ
2024 Weekly class Undergraduate
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化学実験Ⅰ
2024 Weekly class Undergraduate
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Basic Physical Chemistry
2021 Undergraduate
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創成分子物理化学特論II
2021 Undergraduate
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basic physical chemistry A
2021 Undergraduate
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Advanced Experiments in Chemistry II
2021 Undergraduate
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Basic Chemistry Experiments I
2021 Undergraduate
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特別研究
2021 Undergraduate
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Basic Physical Chemistry
2020 Undergraduate
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創成先端分子科学特論
2020 Graduate school
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特別研究
2020 Undergraduate
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Basic Chemistry Experiments I
2020 Undergraduate
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Advanced Experiments in Chemistry II
2020 Undergraduate
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basic physical chemistry A
2020 Undergraduate
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Basic Physical Chemistry
2019 Undergraduate
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特別研究
2019 Undergraduate
-
basic physical chemistry A
2019 Undergraduate
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Advanced Experiments in Chemistry II
2019 Undergraduate
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Basic Chemistry Experiments I
2019 Undergraduate
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創成先端分子科学特論
2018 Graduate school
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特別研究
2018 Undergraduate
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Basic Chemistry Experiments I
2018 Undergraduate
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world of chemistry
2018 Undergraduate
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basic physical chemistry A
2018 Undergraduate
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Advanced Experiments in Chemistry II
2018 Undergraduate
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Basic Physical Chemistry
2018 Undergraduate
-
world of chemistry
2018 Undergraduate
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Basic Physical Chemistry
2017 Undergraduate
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創成物理化学特別講義１
2017 Graduate school
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Basic Chemistry Experiments I
2017 Undergraduate
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Advanced Experiments in Chemistry II
2017 Undergraduate
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world of chemistry
2017 Undergraduate
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Basic Physical Chemistry
2017 Undergraduate
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特別研究
2017 Undergraduate
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分子相関科学ゼミナール
1900
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前期特別研究
1900
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分子相関科学演習
1900
Social Activities ⇒ Link to the list of Social Activities
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高校化学グランドコンテスト
Role(s)： Logistic support
2019.10
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オープンキャンパス「一日体験入学」化学実験
Role(s)： Lecturer, Performer
2019.08
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高校化学グランドコンテスト
Role(s)： Logistic support
2018.10
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オープンキャンパス「一日体験入学」化学実験
Role(s)： Lecturer, Performer
2018.08
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高校化学グランドコンテスト
Role(s)： Logistic support
2017.10
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オープンキャンパス「一日体験入学」化学実験
Role(s)： Lecturer, Performer
2017.08
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市大理科セミナー
Role(s)： Lecturer
Type： Seminar, workshop
市大理科セミナー 大阪市立大学 2013.08
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市大理科セミナー
Role(s)： Lecturer
Type： Seminar, workshop
市大理科セミナー 大阪市立大学 2013.08
Foreigner acceptance
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2019
foreigners accepted :0
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2018
foreigners accepted :0
International Students :0
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2017
foreigners accepted :0
International Students :0