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Laboratory location

Sugimoto Campus

Mail Address

E-mail address

Degree 【 display / non-display

  • Kyoto University -  D.Eng.

Research Areas 【 display / non-display

Basic chemistry

Research subject summary 【 display / non-display

  • 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 【 display / non-display

  • Quantum Chemistry

    (Collaboration in Organization) Project Year :


    Keyword in research subject:  Electronic Structure Theory, Electron Spin Resonance

Association Memberships 【 display / non-display

  • Chemical society of Japan

Current Career 【 display / non-display

  • Osaka City University   Graduate School of Science   Molecular Materials Science Course   Lecturer  

Graduate School 【 display / non-display


    Kyoto University  Graduate School, Division of Engineering  Department of Synthetic and Biological Chemistry 

Graduating School 【 display / non-display


    Kyoto University   Faculty of Engineering   Department of Synthetic Chemistry


Published Papers 【 display / non-display

  • Spin-Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting Tensors

    ChemPhysChem  11 ( 14 ) 3146 - 3151 2010

  • Quantum Chemistry on Quantum Computers: A Method for Preparation of Multiconfigurational Wave Functions on Quantum Computers without Performing Post-Hartree-Fock Calculations

    Sugisaki Kenji, Nakazawa Shigeaki, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji

    ACS CENTRAL SCIENCE  5 ( 1 ) 167 - 175 2019.01  [Refereed]


  • 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

    Yamane Takeshi, Sugisaki Kenji, Matsuoka Hideto, Sato Kazunobu, Toyota Kazuo, Shiomi Daisuke, Takui Takeji

    DALTON TRANSACTIONS  47 ( 46 ) 16429 - 16444 2018.12  [Refereed]


  • 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)

    Sugisaki Kenji, Toyota Kazuo, Sato Kazunobu, Shiomi Daisuke, Takui Takeji

    PHYSICAL CHEMISTRY CHEMICAL PHYSICS  19 ( 44 ) 30128 - 30138 2017.11  [Refereed]


  • Analyses of sizable ZFS and magnetic tensors of high spin metallocomplexes

    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  [Refereed]


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Books etc 【 display / non-display

Conference Activities & Talks 【 display / non-display

  • Quantum Chemical Calculation of Molecular Properties by Triplet SAC-CI Method

    Kazuo Toyota  [Invited]

    The 5th International WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers: Quantum Algorithms 2018  2018.03 

  • Formulation of coupling anisotropy function for symmetry-adapted-cluster configuration-interaction theory

    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 


Charge of on-campus class subject 【 display / non-display

  • Basic Physical Chemistry

    (2018) University, General education courses

  • Basic Chemistry Experiments I

    (2018) University, General education courses

  • world of chemistry

    (2018) University, General education courses

  • basic physical chemistry A

    (2018) University, General education courses

  • Advanced Experiments in Chemistry II

    (2018) University, Special course

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Theme of Possible Research Exchange 【 display / non-display

  • Quantum chemical calculation of molecules

    Research theme : Calculation of photoabsorption and photoelectron spectra and geometries of molecules by SAC-CI and other methods.

    Request for collaborative research : The private sector, such as other institutions

    Type of research exchange : Technical consultation, Collaborative research, Lecture

    Keyword : quantum chemistry, excited state

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    Application fields / methods etc : Assignment of spectra of molecules and prediction of molecular geometries.


Foreigner acceptance 【 display / non-display

  • Academic year : 2018

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    Number of foreigners accepted
    Number of International Students
  • Academic year : 2017

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    Number of foreigners accepted
    Number of International Students