物質分子系専攻 分子相関科学大講座

Kazuo Toyota
  • 学位:博士(工学)
  • 専門:量子化学(電子構造理論)
  • 所属学会:日本化学会




  1. K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, M. Kitagawa, and T. Takui, “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”, Chem. Phys. Lett., 2009, 477, 369-373.
  2. T. Koto, K. Sato, D. Shiomi, K. Toyota, K. Itoh, E. Wasserman, and T. Takui, “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”, J. Phys. Chem. A, 2009, 113, 9521-9526.
  3. T. Koto, K. Sugisaki, K. Sato, D. Shiomi, K. Toyota, K. Itoh, E. Wasserman, P. M. Lahti, and T. Takui, “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”, App. Magn. Reson., 2009, 37, 703-736.
  4. K. Sato, S. Nakazawa, R. Rahimi, T. Ise, S. Nishida, T. Yoshino, N. Mori, K. Toyota, D. Shiomi, Y. Yakiyama, Y. Morita, M. Kitagawa, K. Nakasuji, M. Nakahara, H. Hara, P. Carl, P. Höfer, and T. Takui, “Molecular electron-spin quantum computers and quantum information processing: pulse-based electron magnetic resonance spin technology applied to matter spin-qubits”, J. Mater. Chem., 2009, 19, 3739-3754.
  5. T. Sawai, K. Sato, T. Ise, D. Shiomi, K. Toyota, Y. Morita, and T. Takui, “Macrocyclic High-Spin (S = 2) Molecule: Spin Identification of A Sterically Rigid Metacyclophane-Based Nitroxide Tetraradical by Two-Dimensional Electron Spin Transient Nutation Spectroscopy”, Angew. Chem. Int. Ed., 2008, 47, 3988-3990.
  6. An Ab Initio MO Analysis for Electronic Excited States of High-Spin Quintet Phenylene-1,3-dinitrene, K. Sugisaki, K. Toyota, K. Sato, D. Shiomi, T. Takui, Angew. Chem., Int. Ed., 45, 2257-2260 (2006).
  7. Excited States of Dioxins as Studied by Ab Initio Quantum Chemical Computations: Anomalous Luminescence Characteristics, T. Koto, K. Toyota, K. Sato, D. Shiomi, T. Takui, Luminescence, (2005), 19(3), 129-192.
  8. Analytical Energy Gradient of the Symmetry-Adapted-Cluster Configuration-Interaction General-R Method for Singlet to Septet Ground and Excited States, M. Ishida, K. Toyota, M. Ehara, M. J. Frisch, H. Nakatsuji, J. Chem. Phys. (2004), 120(6), 2593-2605.
  9. Singularity-Free Analytical Energy Gradients for the SAC/SAC-CI Method: Coupled Perturbed Minimum Orbital-Deformation (CPMOD) Approach, K. Toyota, M. Ishida, M. Ehara, M. J. Frisch, H. Nakatsuji, Chem. Phys. Lett. (2002), 367(5,6), 730-736.
  10. Elimination of Singularities in Molecular Orbital Derivatives: Minimum Orbital-Deformation (MOD) Method, K. Toyota, M. Ehara, H. Nakatsuji, Chem. Phys. Lett. (2002), 356(1,2), 1-6.
  11. SAC-CI General-R Method: Theory and Applications to the Multi-electron Processes, M. Ehara, M. Ishida, K. Toyota, H. Nakatsuji, ed. K. D. Sen, Reviews of Modern Quantum Chemistry (2002), 293-319, World Scientific, Singapore.

  1. (作成中)