Tel: 0836-85-9238
FAX: 0836-85-9201
kenji@yamaguchi-u.ac.jp




  1. T. Kaweetirawatt, T. Yamaguchi, S. Hayashiyama, M. Sumimoto, A. Kamimura, K. Hori, Nylon 6 Depolymerization in Supercritical Alcohols Studied by the QM/MC/FEP Method, RSC Advances, 2012, 2, 8402–8409(DOI: 10.1039/c2ra20835k).

  2. T. Kaweetirawatt, Y. Kokita, S. Iwai, M. Sumimoto, K. Hori, Theoretical Study of the Hydrolysis of Ethyl Benzoate in Acidic Aqueous Solution Using the QM/MC/FEP method. Chem. Phys. Lett., 2012, 547, 97–102(DOI: 10.1016/j.cplett.2012.06.00) .

  3. 山本豪紀,山口徹,吉村和明,隅本倫徳,堀憲次In silico合成経路開発 -量子化学計算に支援された合成経路開発-,有機合成協会誌2012,70, 722-730

  4. T. Kaweetirawatt, T. Yamaguchi, T. Higashiyama, M. Sumimoto, K. Hori, Theoretical Study of Keto-Enol Tautomerism by Quantum Mechanical Calculations (the QM/MC/FEP method), J. Phys. Org. Chem., DOI: 10.1002/poc.2944

  5. M. Sumimoto, T. Kuroda, D. Yokogawa, H. Yamamoto, K. Hori, Theoretical study on a new active species for the Pd(II)-catalyzed Mizoroki-Heck reaction, J. Organomet. Chem., 2012, 710, 26-35(DOI: 10.1016/j.jorganchem.2012.03.008)

  6. M. Sumimoto, Y. Kawashima, D. Yokogawa, K. Hori, H. Fujimoto, Influences of Dispersion and Long-Range Corrections on Molecular Structures of Three Types of Lithium Phthalocyanine Dimer, Int. J. Quantum Chem., 2012, DOI: 10.1002/qua.24072

  7. M. Sumimoto, D. Yokogawa, Y. Kawashima, K. Hori, H. Fujimoto, Theoretical and experimental study on the excited states of the X-, α- and β-forms of lithium phthalocyanine, Spectrochim. Acta A, 2012, 91, 118-125

  8. A. Kamimura, R. Takeuchi, K. Ikeda, T. Moriyama, M. Sumimoto, Stereoselective Synthesis of 1-Nitrobicyclo[3.1.0]hexanes and Fused Isoxazoline-N-oxides from Primary Nitro Compounds, J. Org. Chem., 2012, 77, 2236-2245

  9. K. Yoshimura, H. Miyazaki, S. Matsuo, H. Hashimoto, T. Hori, Y. Yamaguchi, M. Sumimoto, K. Hori, A Theoretical Study on Synthesis Mechanism of fac-[Ir(ppy)3] from [Ir(acac)3] under the Presence of Bronsted Acids and Water Molecules, Bull. Chem. Soc. Jpn., 2012, 85, 209-216.

  10. K. Yoshimura, K. Okano, R. Ishikawa, H. Yamamoto, M. Sumimoto and K. Hori, Predicting experimental yields as an index to rank synthesis routes II: application to the Curtius rearrangement, J. Phys. Org. Chem., 2012, 25(Issue 5), 394–399 (DOI: 10.1002/poc.1929).

  11. K. Ogawa, T. Tsujibayashi, K. Takahashi, J. Azuma, M. Ichimiya, H. Fujimoto, M. Sumimoto, M. Kamada, Photoelectron spectroscopic study on the electronic structures of the dental gold alloys and their interaction with L-cysteine, J. Appl. Phys., 2011, 110, 103718

  12. M. Sumimoto, D. Yokogawa, M. Komeda, H. Yamamoto, K. Hori, H. Fujimoto
    Theoretical investigation of the molecular structures and excitation spectra of triphenylamine and its derivatives, Spectrochim. Acta A, 81, 653-660 (2011)

  13. M. Sumimoto, Y. Kawashima, D. Yokogawa, K..Hori, H. Fujimoto, Theoretical study on the molecular structures of X-, α-, and β-types of lithium phthalocyanine dimer, J. Comp. Chem., 32, 3062?3067 (2011), DOI: 10.1002/jcc.21889

  14. K. Hori, T. Yamaguchi, K. Uezu M. Sumimoto. A Free Energy Perturbation Method Based On Monte Carlo Simulations Using Quantum Mechanical Calculations (QM/MC/FEP method); Application to Highly Solvent Dependent Reactions., J. Comp. Chem., 32, 778-786 (2011) (DOI 10.1002/jcc)

    2010
  15. K. Hori, H. Sadatomi, A. Miyamoto, T. Kuroda, M. Sumimoto,H. Yamamoto, Towards the Development of Synthetic Routes Using Theoretical Calculations: An Application of In Silico Screening to 2,6-Dimethylchroman-4-on, Molecule, 15, 8289-8304 (2010).

  16. 吉村和明、石川瑠美、宮崎浩、川田敦志、隅本倫徳、堀憲次, 可溶性のペンタセン前駆体を用いたペンタセン薄膜トランジスタ作製における温度制御に関する理論的研究, J. Comp. Aided Chem., 11, 62-69 (2010)

  17. M. Kamada, H. Sugiyama, K. Takahashi, J. Azuma, S. Kitajima, K. Ogawa,
    M. Sumimoto, K. Hori, H. Fujimoto,“Photoelectron Spectroscopic Study of Electronic Structures of L-Cysteine” J. Phys. Soc. Jpn., 79, 034709 (2010)

  18. R. Murdey, M. Bouvet, M. Sumimoto, S. Sakaki, N. Sato
    “Direct observation of the energy gap in lutetium bisphthalocyanine thin films”
    Synth. Metals, 159, 1677-1681 (2009)

  19. 堀憲次、山口徹「化学反応遷移状態計算方法」、特許4324680、2009年

  20. M. Egashira, M. Sumimoto, N. Yoshimoto, M. Morita, K. Hori, “Characterization of Functionalized Imidazolium Ionic Liquids and Their Lithium Salt Solutions”, Electrochemistry, 77, 237-240 (2009).

  21. M.Sumimoto, Y.Kawashima, K.Hori, H.Fujimoto. Theoretical investigation of the molecular and electronic structures and excitation spectra of iron phthalocyanine and its derivatives, FePc and FePcLn (L=Py, CN-; n=1,2), Dalton Trans., 5737-5746 (2009).

  22. R. Murdey, M. Bouvet, M. Sumimoto, S. Sakaki, N. Sato “Direct observation of the energy gap in lutetium bisphthalocyanine thin films” Synth. Metals, 159, 1677-1681 (2009)

  23. M. Sumimoto, Y. Kawashima, K. Hori, H. Fujimoto, Theoretical investigation of the molecular, electronic structures and vibrational spectra of a series of first transition metal phthalocyanines by Z. Liu et al. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 71, 286-287(2008).

  24. T. Yamaguchi, M. Sumimoto, K. Hori, Monte Carlo Simulation using Quantum Mechanical Calculations (QM/MC Simulation): Analyzing the Solvent Effects of the Alkaline Hydrolysis of Methylacetate.J. Comput. Aided Chem. , 9, 62 (2008).

  25. T. Yamaguchi, M. Sumimoto, K. Hori, Parallelized QM/MC Simulations Applied to Diels-Alder reaction in aqueous, methanol and propane solution. Chem. Phys. Lett., 460, 331-335 (2008).

  26. K. Hori, M. Sakamoto, M. Sumimoto, T. Yamaguchi, K. Okano, H. Yamamoto. Toward Predicting Tendency of Experimental Yields as An Index to Rank Synthesis Routes. An Application to Diels-Alder Reactions. Tetrahedron, 64, 1759-1764 (2008).

  27. S. Hayashi, A. Mori, M. Nishina, M. Sumimoto, K. Hori, H. Yamamoto, Regio- and diastereo-selective formation of isoxazoline derivatives by Lewis acid mediated 1,3-dipolar cycloaddition reactions of nitrile oxide. J. Chem. Res., (7), 394 (2007).

  28. 池永裕, 花木美紗, 隅本倫徳, 椎木弘長岡勉, 堀憲次,胆汁酸ミセル動電クロマトグラフィーによるアミノ酸光学異性体分離機構の統計的解析(A Chemoinformatics Approach for Enantioseparation Mechanism of Amino Acids by Micellar Electrokinetic Chromatography Using Bile Acids),J. Comp Aided Chem., 8, 69-74(2007). (Received April 6, 2007; Accepted May 28, 2007)

  29. H. Yamamoto, S. Hayashi, M. Kubo, M. Harada, M. Hasegawa, M. Noguchi, M. Sumimoto, K. Hori, Asymmetric 1,3-Dipolar Cycloaddition Reaction of Benzonitrile Oxide Mediated by a Chiral Lews Acid. Eur. J. Org. Chem., 2007, 2859-2864

  30. K. Hori, Y. Ikenaga, K. Arata, T. Takahashi, K. Kasai, Y.i Noguchi, M. Sumimoto, Hidetoshi Yamamoto. Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic condition. Tetrahedron, 63, 1264–1269 (2007). 

  31. K. Hori, H. Sadatomi, K. Okano, M. Sumimoto, A. Miyamoto, S. Hayashi, H. Yamamoto. An Attempt Method for Developing New Synthetic Routes by Fusing Computational Chemistry and Chemoinformatics: Syntheses of Ethyl and Benzyl Methacrylates.( 計算化学と情報化学の融合による合成経路設計の試み; Ethyl Methacrylate 及び Benzyl Methacrylateへの適用). J. Comp. Aided Chem., 8, 12-18 (2007).

  32. S. Nakajima, M. Sumimoto, Y. Nakao, H. Sato, S. Sakaki, K. Osakada “Theoretical Study of Silyl-Bridged Dinuclear Palladium(I) and Platinum(I) Complexes, M2(μ-η2-H∙∙∙SiH2)2(PH3)2 (M = Pd or Pt). New Insight into the Bonding Nature” Organometallics, 24, 4029-4038 (2005)

  33. M. Sumimoto, N. Iwane, T. Takayama, S. Sakaki, Theoretical Study of Trans-metalation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron. J. Am. Chem. Soc., 126, 10457 (2004)

  34. Y. Kuramoto, N. Sawai, Y. Fujiwara, M. Sumimoto, Y. Nakao, H. Sato, S. Sakaki “Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(I) and Platinum(0) Complexes. Theoretical Proposals” Organometallics, 24, 3655-3663 (2005) 

  35. S. Sakaki, T. Takayama, M. Sumimoto, M. Sugimoto, Theoretical Study of the Cp2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation. J. Am. Chem. Soc., 126, 3332 (2004)

  36. K. Tsutsumi, H. Yoshida, N. Sato, M. Sumimoto, H. Fujimoto, and S. Sakaki, Electronic structures of unoccupied states in lithium phthalocyanine thin films of different polymorphs studied by IPES. Appl. Surf. Sci., 212-213, 438 (2003).

  37. M. Sumimoto, S. Sakaki, S. Matsuzaki, H. Fujimoto, Significant differences in electronic structure among X-, α- and β-forms of lithium phthalocyanine. Dalton. Trans., 31 (2003)

  38. S. Sakaki, M. Sumimoto, M. Fukuhara, M. Sugimoto, H. Fujimoto, and S. Matsuzaki. Why Does the Rh-Catalyzed Hydrosilylation of Alkene Take Place Through Modified Chalk-Harrod Mechanism? A Theoretical Study”. Organometallics, 21, 3788 (2002)

  39. T. Okajima, H. Fujimoto, M. Sumimoto, T. Araki, E. Ito, H. Ishii, Y. Ouchi, K. Seki. Soft X-ray Absorption Spectra of Lithium Phthalocyanine Radical. Surf. Rev. Lett., 9, 441 (2002)

  40. M. Sakata, M. Sumimoto, M. Gushima, H. Fujimoto, and S. Matsuzaki, Pressure induced structural change in PbPc studied by infrared and UV-visible spectroscopy and theoretical calculation. Solid. State. Comm., 121, 363 (2002)