名古屋大学　大学院情報学研究科　複雑系科学専攻　物質情報論講座　井内研究室

原著論文

  1. “Ultrafast Electronic Relaxation in Aqueous [Fe(bpy)3]2+: A Surface Hopping Study”
    S. Iuchi*, and N. Koga, J. Phys. Chem. Lett. 14, 4225 (2023)
  2. “A model electronic Hamiltonian to describe low-lying d-d and metal-to-ligand charge-transfer excited states of [Fe(bpy)3]2+”
    S. Iuchi*, and N. Koga, J. Comput. Chem. 42, 166 (2021)
  3. “A quantum chemical model for a series of self-assembled nanocage: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M12L24] 24+”
    Y. Yoshida, S. Iuchi*, and H. Sato*, Phys. Chem. Chem. Phys. 23, 866 (2021)
  4. “Conversion of flavonol glycoside to anthocyanin: an interpretation of the oxidation-reduction relationship of biosynthetic flavonoid-intermediates”
    K.-I. Oyama, Y. Kimura, S. Iuchi, N. Koga, K. Yoshida*, and T. Kondo*, RSC Adv. 9, 31435 (2019)
  5. “Structure of two purple pigments, catechinopyranocyanidins A and B from the seed-coat of the small red bean, Vigna angularis”
    K. Yoshida*, N. Nagai, Y. Ichikawa, M. Goto, K. Kazuma, K.-I. Oyama, K. Koga, M. Hashimoto, S. Iuchi, Y. Takaya, and T. Kondo, Sci. Rep. 9, 1484 (2019)
  6. “DFT/TD-DFT calculations of the electronic and optical properties of bis-N,N-dimethylaniline-based dyes for use in dye-sensitized solar cells”
    A. B. El-Meligy, N. Koga, S. Iuchi, K. Yoshida, K. Hirao, A. H. Mangood, A. M. El-Nahas*, J. Photochem. Photobiol. A 367, 332 (2018)
  7. “Chiral effects on the final step of an octahedron-shaped coordination capsule self-assembly”
    Y. Matsumura, S. Iuchi, S. Hiraoka, and H. Sato*, Phys. Chem. Chem. Phys. 20, 7383 (2018)
  8. “A model electronic Hamiltonian for the self-assembly of an octahedron-shaped coordination capsule”
    Y. Matsumura, S. Iuchi*, and H. Sato*, Phys. Chem. Chem. Phys. 20, 1164 (2018)
  9. “Theoretical study on photoexcitation dynamics of a bis-diimine Cu(I) complex in solutions”
    A. Agena, S. Iuchi, and M. Higashi*, Chem. Phys. Lett. 679, 60 (2017)
  10. “Characterization of dye-sensitized solar cells using five pure anthocyanidin 3-O-glucosides possessing different chromophores”
    Y. Kimura, T. Maeda, S. Iuchi, N. Koga, Y. Murata, A. Wakamiya, and K. Yoshida*, J. Photochem. Photobiol. A 335, 230 (2017)
  11. “A New Method To Evaluate Excited States Lifetimes Based on Green's Function: Application to Dye-Sensitized Solar Cells”
    D. Sulzer, S. Iuchi, and K. Yasuda*, J. Chem. Theory Comput. 12, 3074 (2016)
  12. “Insight into the light-induced spin crossover of [Fe(bpy)3]2+ in aqueous solution from molecular dynamics simulation of d-d excited states”
    S. Iuchi* and N. Koga, Phys. Chem. Chem. Phys. 18, 4789 (2016)
  13. “Improving DIIS convergence for metallic systems using Gaussian basis set”
    D. Sulzer, S. Iuchi, and K. Yasuda*, Chem. Phys. Lett. 635, 201 (2015)
  14. “An improved model electronic Hamiltonian for potential energy surfaces and spin−orbit couplings of low-lying d-d states of [Fe(bpy)3]2+”
    S. Iuchi* and N. Koga, J. Chem. Phys. 140, 024309 (2014)
  15. “Ultraviolet bonding of perfluoropolyethers to carbon surfaces investigated using quantum chemical methods”
    Md. K. Alam, H. Zhang*, N. Koga, and S. Iuchi, Microsyst. Technol. 19, 1383 (2013)
  16. “A model electronic Hamiltonian to study low-lying electronic states of [Fe(bpy)3]2+ in aqueous solution”
    S. Iuchi*, J. Chem. Phys. 136, 064519 (2012)
  17. “Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate”
    H. Ando, S. Iuchi, and H. Sato*, Chem. Phys. Lett. 535, 177 (2012)
  18. “Spin−orbit coupling in a model Hamiltonian for d−d excited states of Ni2+ ion aqueous solution”
    S. Iuchi* and S. Sakaki, Chem. Phys. Lett. 485, 114 (2010)
  19. “Hydrated Excess Proton at Water-Hydrophobic Interfaces”
    S. Iuchi, H. Chen, F. Paesani, and G. A. Voth*, J. Phys. Chem. B 113, 4017 (2009)
  20. “Quantum effects in liquid water from an ab initio-based polarizable force field”
    F. Paesani, S. Iuchi, and G. A. Voth*, J. Chem. Phys. 127, 074506 (2007)
  21. “Are many-body electronic polarization effects important in liquid water?”
    S. Iuchi, S. Izvekov, and G. A. Voth*, J. Chem. Phys. 126, 124505 (2007)
  22. “Electronic relaxation dynamics of Ni2+-ion aqueous solution: Molecular-dynamics simulation”
    S. Iuchi, A. Morita, and S. Kato*, J. Chem. Phys. 123, 024505 (2005)
  23. “Potential energy surfaces and dynamics of Ni2+ ion aqueous solution: Molecular dynamics simulation of the electronic absorption spectrum”
    S. Iuchi, A. Morita, and S. Kato*, J. Chem. Phys. 121, 8446 (2004)
  24. “Molecular Dynamics Simulation with the Charge Response Kernel: Vibrational Spectra of Liquid Water and N-Methylacetamide in Aqueous Solution”
    S. Iuchi, A. Morita, and S. Kato*, J. Phys. Chem. B 106, 3466 (2002)

著書・総説・解説

  1. “Chapter 6: Computational Approach”
    S. Iuchi and H. Sato, in “Metal Ions and Complexes in Solution, Coordination Chemistry Fundamentals Series No. 2” Edited by T. Yamaguchi and I. Persson, Royal Society of Chemistry (2023)
  2. “Theoretical and computational methodologies for understanding coordination self-assembly complexes” (Perspective)
    S. Takahashi*, S. Iuchi, S. Hiraoka and H. Sato*, Phys. Chem. Chem. Phys. 25, 14659 (2023)
  3. “超高速のスピン状態変化を伴う鉄錯体の励起状態ダイナミクスの動力学計算”
    井内 哲, アンサンブル 18, 216 (2016)
  4. “Development of a Model Electronic Hamiltonian for Understanding Electronic Relaxation Dynamics of [Fe(bpy)3]2+ through Molecular Dynamics Simulations”
    S. Iuchi* and N. Koga, AIP Conf. Proc. 1702, 090022 (2015)
  5. “錯体化学会選書８ 錯体の溶液化学” 横山 晴彦, 田端 正明 編著 , 三共出版 (2012)
    佐藤 啓文，井内 哲, 6-4章 9-2-2章
  6. “溶液内における遷移金属錯体の電子励起状態とそのダイナミックスを扱う分子動力学シミュレーション”
    井内 哲, アンサンブル 14, 26 (2012)