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Books, Reviews and papers(1978~2012)



Books and Review|

  1. S. Sanada, M. Sumimoto*, K. Hori*, Theoretical Study on Pd-Catalyzed Acylation of Allylic Esters with Acylsilanes and Acylstannanes, Int. J. Org. Chem., 2015, 5, 246-255

  2. H. Yamamoto, M. Komeda, A. Ozaki, M. Sumimoto, K. Hori, T. Sugimoto, Low Environmental Load Process for the Beckmann Rearrangement of Cycloalkanone Oximes by Brønsted Acid Catalyst with Cobalt Salts. Int. J. Org. Chem., , 2015, 5, 147-152

  3. M. Komeda, A. Ozaki, K. Hayashi, M. Sumimoto, K. Hori, T. Sugimoto, H. Yamamoto, The Effective Catalyst (Cobalt Salt/Lewis Acid) for Beckmann Rearrangement of Cycloalkanone Oximes to Lactams under Mild Conditions. Int. J. Org. Chem., , 2015, 5, 57-62.

  4. 眞田 昭平, 黒田 隆明, 隅本 倫徳, 堀 憲次, N-N二座配位パラジウム(II)を用いたHeck反応の触媒サイクルと配位子効果に関する理論的研究, J. Comp. Aided Chem., 2015, 16, 30-38.

  5. K. Hori, M. Sumimoto, T. Murafuji, AIP Conf. Proc. 2015, 1702, 090019, ttp://

  6. S. Nobusue, A. Shimizu, K. Hori, I. Hisaki, M. Miyata, Y. Tobe, Tandem Cyclization Oxidative and Cyclodimerization of Dehydrobenzo[14]annulenes Induced by Alkyllithium. Angew.Chem.Int.Ed., 52, 1–6 ( 2013)
  7. 坂下啓一,堀憲次 フェニルエステルの製造方法 特許5439133 2013年

  8. 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).

  9. 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) .

  10. 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

  11. 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., 2012, 25, 1097-1104.DOI: 10.1002/poc.2944

  12. 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)

  13. 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

  14. 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

  15. 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

  16. 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.

  17. 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).
  18. 堀憲次、山口徹「化学反応遷移状態探索システムとその方法とそのプログラム」、特許5164111, 2012年

  19. 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

  20. 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)

  21. 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

  22. 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)

  23. 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).

  24. 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)

  25. 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)

  26. 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)

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

  28. 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).

  29. 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).

  30. 山口徹, 堀憲次, ,遷移状態データバンク。 ~遷移状態探索の高速化とin silico合成経路開発を目指して~、日本化学会情報化学部会誌、26, 126-129 (2008).

  31. 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).

  32. T. Yamaguchi, M.i 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).

  33. 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).

  34. 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).

  35. 中島基樹,櫻谷祐企,野口良行,山田隼,堀憲次,量子化学計算による反応解析を用いた加水分解予測システムの開発,J. Comp Aided Chem., 8, 103-113 (2007).(Abstract in English, Paper in Japanese)

  36. 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).

  37. 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)

  38. 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

  39. 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). 

  40. 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).

  41. H. Iwamoto, K. Hori, Y. Fukazawa, Structure elucidation of dicarboxylate complex of SnIV porphyrin with a ring current effect model. Tetrahedron. 62 , 2789-2798(2006).

  42. 山口 徹, 堀 憲次,MO/MC法 -MO計算を用いたモンテカルロシミュレーション- 酢酸メチルのアルカリ加水分解反応への適用-,CICSJ Bulletin, 24, 157-161 (2006).

    2005 top

  43. H. Shiigi, D. Kijima, Y. Ikenaga, K. Hori, S. Fukazawa, T. Nagaoka,  Molecular Recognition for Bile Acids Uisng a Molecularly Imprimented Overoxidized Polypyrrole Film. J. Electrochem. Soc., 152, H129-H134 (2005) 

  44. K. Okano, K. Satoh, H. Takahasi, K. Hori, Chemi-informatic study to infer experimental yields of SNAr reactions using theoretically calculated energies related to the reaction mechanism. J. Comp. Aided Chem., 6, 57-66 (2005).

  45. K Okano; H. Tsukube; K. Hori, Amine side arm effect on the ion selectivity of 12-crown-O3N with an amine arm in aqueous and acetonitrile solution. Tetrahedron, 61, 12006-12011 (2005) (Received July 7, 2005).

  46. K. Hori, K Okano, K. Yoshimura, A. Nishida, H. Yamamoto. An Attempt Judging Possibility of Synthesis Routes from the TOSP Program Using DFT Calculations. Application to Synthesis Routes for Substituted Fran-2,3-dione. J. Comp. Aided Chem., 6, 30-36 (2005) (Received March 5, 2005).

  47. S. Shinoda, T. Okazaki, T. N. Player. H. Misaki, K. Hori, H. Tsukube, Cholesterol-Armed Cyclens for Helical Metal Complexes Offering Chiral Self-Aggregation and Sensing of Amino Acid Anions in Aqueous Solutions. J. Org. Chem., 70, 1835-1843 (2005).

  48. H. Iwamoto, K. Hori, Y. Fukazawa. A model of porphyrun ring current effect. Tetrahedron Lett., 46, 731-734 (2005) (received November 24, 2004)

  49. T. Kawasaki, F. Nagatsugi, Md. M. Ali, M. Maeda, K. Sugiyama, K. Hori, S. Sasaki, Hybridization-Promoted and Cytidine-Selective Activation for Cross-Linking with the Use of 2-Amino-6-vinylpurine Derivatives. J. Org. Chem., 70, 14-23 (2005)(Received September 24, (2004)

  50. K. Okano, H. Tsukube, K. Hori, Stable Structures of 12-Crown-O3N Complexes with Li+ or Na+ in Aqueous and Acetonitrile Solutions. Tetrahedron, 60, 10877-10882 (2004)

  51. Y. Odo, T. Shimo, K. Hori, K. Somekawa, Origin of Regioselectivity in Photocycloaddition Reactions of 2-Cyclohexenone with Cycloalkenecaroxylates. Bull. Chem. Soc. Jpn., 77, 1209-1215 (2004)

  52. 堀憲次、山口徹、岡野克彦、計算化学と情報化学を融合した合成経路設計(A System Fusing Computational and Information Chemistry for Developing New Synthesis Routes of Compounds), J. Comp. Aided Chem., 5, 26-34 (2004)

  53. H. Ono, K. Yoshimura, K. Hori, Theoretical Study on Mechanism of Initiation reaction of Asymmetric Anionic Polymerization of N-Substituted Maleimide with a Zn catalyst. Trans. Mat. Res. Soc. Jpn., 29, 2647-2650(2004) (Received October 13, 2003)

  54. S. Yamazaki, T. Tanimura, A. Yoshida, K. Hori, .Reaction Mechanism of Photocatalytic Degradation of Chlorinated Ethylenes on Porous TiO2 Pellets: Cl radical Initiated Mechanism. J. Phys. Chem., 108, 5183-5188 (2004) 

  55. 岡野克彦、堀憲次、MO計算によるパラメータを用いた芳香族求核置換反応の収率予測に関する情報化学的解析(A chemi-informatics study to infer experimental yield of SNAr reactions by using parameters obtained from molecular orbital calculations)、J. Comp. Aided. Chem., 5, 9-18(2004)

  56. H. Ohno, K. Yoshimura and K. Hori, Theoretical Study on Mechanism of Initiation Reaction of Asymmetric Anionic Polymerization of N-Substituted Maleimide with a Zn catalyst. J. Comp. Aided Chem., 4, 52-59 (2003)

  57. K. Hori, K. Yoshimura, H. Ohno, K. Onimura, T. Ohishi, Theoretical Study on the polymerization mechanism of substituted maleimides by using a chiral catalyst with Zn2+. Tetrahedron, 59, 6301 (2003)

  58. K. Hori, N. Dou, K. Okano, A. Ohgami, H. Tsukube, Stable Conformations of 12-crown-O3N and its Li+ Complex in Aqueous Solution. J. Comp. Chem., 23, 1226-1235 (2002).

  59. 大野 英俊, 大石 勉, 鬼村 謙二郎, 堀 憲次, Li錯体を用いたN-置換マレイミドの不斉アニオン重合に関する理論的研究(Theoretical Study on Asymmetric Anionic Polymerization. Mechanism of N-Substituted Maleimide with Li Complex),J. Comp. Aided Chem., 3, 107-116 (2002) 

  60. S. Yamazaki, S. Matsunaga, K. Hori. Photocatalytic Degradation of Trichloroethylene in Aqueous Solutions using Titanium Dioxide Pellets. Water Research, 35, 1022-1028(2001). 

  61. 堀憲次、計算化学と情報化学を統合した合成経路開発システム-遷移状態データベース-(A Data Base for Transition States. Ranking of Synthesis. Routes by using a System Combined Computational with Information Chemistry.), J. Comp. Aided Chem., 2, 37-44 (2001)

  62. S. Shinoda , T. Okazaki , T. Nishimura , Kenzi Hori, H. Tsukube, Cholesterol-armed Cyclene-Na+ complex as a Chiral, Helicated Amphiphile for Supramolecular Architecture : Self-aggregation and Chirality Induction in Aqueous Solution. Chem. Commun., 976-977 (2001)

    2000 Top

  63. 堀憲次、名越康浩、山崎鈴子、遷移状態探索システムの構築(A System Searching Transition State Geometries.)、J. Comp. Aided Chemistry, 1, 89-97(2000)

  64. S. Fukuda, A. Kamimura, S. Kanemasa, K. Hori: An Ab initio Molecular Orbital Study on the Magnesium Controlled 1,3-Cycloaddition of Nitrile Oxides and Allylic Alcohols with Regio- and Stereoselectivity, Tetrahedron, 56, 1637-1647 (2000)

  65. 福田昌平、大和信介、堀憲次: DASTを用いたフッ化物アニオンによるSN2反応に関する理論的研究(Theoretical Study on Fluorination Mechanism of2-Hydroxyl-3-phenylalkanoate with DAST.), J. Comp. Aided Chemistry, 1, 47-56(2000) 

  66. K. Hori, T. Sonoda, M. Harada, S. Yamazaki-Nishida: Theoretical Study on the Reactivity of Phenyl Cation with a Propyl Group at Ortho-Position. Tetrahedron, 56, 1429-1436 (2000)

  67. T. Itoh, K. Matsuda, H. Iwamura, K. Hori, Tris[p-(N-oxyl-N-tert-butylamino)phenyl] amine, -methyl, and -borane Have Doublet, Triplet, and Doublet Ground States, Respectively. J. Am. Chem. Soc., 122, 2567-2576 (2000)

  68. K. Hori, S. Fukuda, J. Ichikawa: Ab Initio Molecular Orbital Study on Three Feasible Mechanisms for Substitution of the Vinylic Carbon in F2C=C(OMs)BMe3. Tetrahedron, 55, 14915-14924 (1999).

  69. I. Naito, K. Nakamura, T. Kumagai, A. Oku, K. Hori, K. Matsuda, H. Iwamura: Formation of Nitrile Ylide by Addition of Carbene with Acetnitrile in a Low-Temerature Argon Matrix. J. Phys. Chem., 103, 8187-8192 (1999).

  70. Hiroshi Tsukube, Yoshihisa Mizutani, Satoshi Shinoda, Tsuyoshi Okazaki, Makoto Tadokoro and Kenzi Hori: Sidearm Effects on Cyclen - Allkali Metal Cation Complexation: Highly Selective and Three Dimensional Encapasulation of Na+ Ion. Inorg. Chem., 38, 3506-3512 (1999) 

  71. K. Hori, S. Fukuda, Y. Kawano, J. Ichikawa: Ab Initio Molecular Orbital Study of Substitution on the Vinylic Carbon in F2C=C(OMs)BMe3 under SN1-like Mechanism. JCPE Journal, 11, 23-28 (1999). 

  72. Nabeya, T. Endo, T. Nishiguchi and K. Hori : Study on the Isomerization of 1-Acylazetidine. A Comparative Study with the case of 1-Acylaziridine.J. Org. Chem., 64, 5686-5690 (1999)

  73. S. Yamazaki, K. Hori: Density Functional Study of the Primary Events on TiO2 Photocatalyst., Cat. Lett., 59, 191-194 (1999)

  74. S. Fukuda, A. Akiyoshi, K. Hori: Computer Aided Reaction Design. Development of a New Facile Procedure to Synthesize 2-Mercapto-3-alkoxycarboxylate on the Basis of Ab Initio Molecular Orbital Calculations.J. Org. Chem., 64, 4768-4774 (1999).

  75. K. Hori, N. Saitoh, A. Kamimura, Shinjiro Kobayashi, T. Kitamura: Theoretical Study on Decomposition of gannma-halo Allylalkoxide and beta-halo Acrylate ions. Theor. Chem. Account., 102, 244-251 (1999).

  76. K. Hori, Yuji Hashitani, Yuji Kaku, K. Ohkubo: Theoretical Study on Oxygen Exchange Accompanying Alkaline Hydrolysis of Esters and Amides. The Role of Water for the Exchange Reaction. J. Mol. Struct., Theochem. 462, 589-596 (1999).

  77. T. Kitamura, M. Kotani, T. Yokoyama, and Yuzo Fujiwara, K. Hori: A New Hypervalent Iodine Precursor of a Highly Strained Cyclic Alkyne. Generation and Trapping Reactions of Bicyclo[2.2.1]hept-2-en-5-yne. J. Org. Chem., 64, 680-681 (1999).

  78. K. Hori, H. Tsukube: Strategy for Designing New Li+ ion Specific Receptors. A Combination of Theoretical Calculations and Experimental Techniques.J. Incl. Phenomina, 32, 311-329 (1998).

  79. K. Hori, J.-L.M. Abboud, C. Lim, M. Fujio, Y. Tsuno: An Ab Initio Molecular Orbital Study on a Linear Relationship between Activation Energies of Menshutkin Reactions and Proton Affinities for Bases. J. Org. Chem. 63, 4228-4234 (1998).

  80. K. Hori, W. Sentou, T. Shinmyozu: Ab Initio Molecular Orbital Study on Inversion Mechanism of Trimethylene Bridges of [33](1,3,5)- and [36](1,2,3,4,5,6)-Cyclophanes. Tetrahedron Lett., 38, 8955-8958 (1997).

  81. H. Tsukube, Y. Mizitani, S. Shinoda, M. Tadokoro, K. Hori: Na+ Ion-Specific Binding and Extraction by Lipophilic Armed Cyclens via Octadentate Encapsulation. Tetrahedron Lett., 38, 5021-5024 (1997)

  82. K. Matsuda. T. Yamagata, T. Seta, H. lwamura, K. Hori: Control of the "Superexchange" Interaction through Diphenyl Sulfide 4.4'-diyl Magnetic Coupler by Changing the Oxidation State and Conformation of the Sulfur Atom. J. Am.Chem. Soc., 119, 8058-8064 (1997).

  83. K. Hori, T. Nishiguchi, A. Nabeya: A Theoretical and Experimental Study on Acid-Catalyzed Isomerization of 1-Acylaziridines to the Oxazolines. Re-examination of a Possible SNi Mechanism using Ab Initio Molecular Orbital Calculations. J. Org. Chem., 62, 3081-3088 (1997).

  84. K. Hori, A. Kamimura, K. Ando, Y. Nakao, M. Mizumura, Y. Ihara: Ab initio Molecular Orbital Study on the Mechanism of Amide Hydrolysis Dependent on Leaving Group. Tetrahedron, 53, 4317-4330 (1997).

  85. H. Tsukube, S. Shinoda, Y. Mizutani, M. Okano, K. Takagi, K. Hori: Enhanced Li+ Ion-Selective Ionophoric Properties of Double Armed Diaza-12-crown-4 Derivatives. Tetrahedron, 53, 3487-3496 (1997).

  86. O. Castano, R. Notario, K. Hori, J.-L.M. Abboud: The site of Protonation of Bifunctional Bases with Competing Basic Centers. I. Aromatic Nitriles. Structural Chem., 7, 321-327 (1996).

  87. H. Oka, T. Okada, K. Hori: Vibration frequencies of NCO species as an intermediate for selective reduction of nitrogen monoxide over copper ion-exchanged ZSM-5. J. Mol. Cat., A: Chemical, 109, 51-54 (1996).

  88. K. Hori, T. Inoue, H. Tsukube: Theoretical Study on Crown Compounds as a Building Block of the Molecule with Function II. Density Functional Approach to Analyze Li+ Selectivity of Aza-12-crown-4 with an Functionalized Arm. Tetrahedron, 52, 8199-8208 (1996).

  89. S. Yamazaki-Nishida, X. Fu, M. A. Anderson, K. Hori: Chlorinated Byproducts from the Photoassisted Catalytic Oxidation of Trichloroethylene and Tetrachloroethylene in the Gas Phase Using Porous TiO2 Pellets. Photochemistry and Photobiology, A: Chemistry, 97, 175-179 (1996).

  90. R. Tamura, H. Takasuka, Y. Nagata, N. Azuma, A. Matsumoto, Y. Sadaoka, A. Gunji, K. Takahasi, A. Kamimura, K. Hori: Molecular and Crystal Structure and Properties of Te-Containing p-Terphenoquinone analogues, Mol. Cryst. Liq. Cryst., 287, 139-150(1996)

    1995 Top

  91. K. Hori, A. Kamimura, Y. Nakao, Y. Ihara: Theoretical Study on Substituent Effect of Alkaline Hydrolysis of Acetanilide Derivatives in the Gas Phase. Atualidades de Fisico-Quimica Organica, 271-284 (1995).

  92. S. Yamazaki-Nishida, S. Cervera-March, K. J. Nagano, M. A. Anderson, K. Hori: An Experimental and Theoretical study on Reaction Mechanism of the Degradation of Trichloroethylene in the Gas Phase. J. Phys. Chem., 99, 15814-15821 (1995).

  93. H. Tsukube, T. Inoue, K. Hori: Li+ Ion-Selective Binding and Transport Properties of 12-membered Ring Lariat Ethers: Experimental and Computational Studies on Crown Ring-Sidearm Coorperativity. J. Org. Chem., 1994, 59,8047-8052

  94. A. Kamimura, K. Hori: Reversing the Regiochemical Course of 1,3-Dipolar Cycloaddition of Nitrile Oxides by Modification of Dipolarophiles. Tetrahedron, 50, 7969-7980 (1994).

  95. K. Hori, A. Kamimura J. Kimoto, S. Gotoh, Y. Ihara: Theoretical Study on the Mechanism of Ester Hydrolysis in Micellar Catalyst Using Model Systems. J. Chem. Soc., Perkin Transaction 2, 2053-2058 (1994).

  96. R. Tamura, S. Susuki, N. Azuma, A. Matsumoto, F. Toda, A. Kamimura, K. Hori: Preparation of Chiral Nitroxide Radicals and Spontaneous Optical Resolution by Recrystallization. Angew. Chem., Int. Ed. Engl., 33, 878-879 (1994).

  97. A. A. Shokhba, H. Yamaoka, K. Hori, R. H. Fokkens, N. M. M. Nibbering: Generation and Metastable Ion Characterization of the Pair of Radical Cation Keto/enol Tautomers of Phenylketene. Organic Mass Spectroscopy Letter, 29, 155-156 (1994).

  98. S. Kanemasa, M. Nishiuchi, A. Kamimura, K. Hori: First Successful Metal Coordination Control in 1,3-Dipolar Cycloadditions. High Rate acceleration and Regio- and Stereocontrol of Nitrile Oxide Cycloadditions to the Magnesium Alkoxides of Allylic and Homoallylic Alcohols. J. Am. Chem. Soc., 116, 2324-2339 (1994).

  99. H. Tsukube, K. Hori, and Takayuki Inoue: Amine-Armed Aza-12-Crown-4 as a New Li+ Ion-Specific Ionophore. Tetrahedron Lett., 34, 6749-6752 (1993).

  100. R. Tamura, S. Susuki, N. Azuma, A. Matsumoto, F. Toda, A. Kamimura, K. Hori: New Synthetic Method of Nitroxides by Reduction of Homoallylic Compounds by SMI2. Advanced Materials, 5, 719-721 (1993).

  101. A. Kamimura, A. Kakehi, K. Hori: An Experimental and Theoretical study on stereoselective Addition to 3-Formyl-D2-isoxazolines. Part 1. 1,3-anti-Selectivity Induced by BF3OEt2. Tetrahedron, 49, 7637-7648 (1993).

  102. K. Hori, Y. Haruna, A. Kamimura, H. Tsukube, T. Inoue: Theoretical Study on Crown Compounds as a Building Block of Functional Molecules I. The Relation between the Hole Size and the Number of Atoms in Cyclic Ethers and Amines. Tetrahedron49, 3959-3970 (1993).

  103. H.-U. Siehl, F.-P. Kaufmann, K. Hori: NMR Spectroscopic and Computational Characterization of 1-(p-Anysil) vinyl Cations. Methoxy Group Rotation as a Probe of b-C-Si, b-C-C, and b-C-H Hyperconjugation. J. Am. Chem. Soc., 114, 9343-9349 (1992).

  104. H. Aoshima, Y. Inoue, K. Hori: Inhibition of Ionotropic Neurotransmitter Receptors by Antagonists: Strategy to Estimate the Association and the Dissociation Rate Constant of Antagonists with Very Strong Affinity to the Receptors. J. Biochem., 112, 495-502 (1992).

  105. T. Kamimura, K. Yoshihara, S. Marumo, A. Yamamoto, T. Nishiguchi, A. Kakehi, K. Hori: Lewis Acid Promoted Stereoselective Carbon-Carbon Bond Formation of 3-Formyl-D2-isoxazolines J. Org. Chem., 57, 5403-5413 (1992).

  106. K. Hori: Theoretical Study on A Reaction Path via Hydrogen-Bonded Intermediate for Alkaline Hydrolysis of Esters in Gas Phase. J. Chem. Soc., Perkin Trans. 2, 1629-1633 (1992).

  107. R. Tamura, K. Watabe, A. Kamimura, K. Hori, Y. Yokomori: Stereoselective Synthesis of cis 2,3-Disubstituted Cycloheptanones by Kinetic Protonation. J. Org. Chem., 57, 4903-4905 (1992). 

  108. K. Hori, H. Kamada, T. Kitamura, S. Kobayashi, H.  Taniguchi: Theoretical and Experimental Study on the Reaction Mechanism of Photolysis and Solvolysis of Arylvinyl Halides. J. Chem. Soc., Perkin Trans. 2, 871-877 (1992).

  109. 堀憲次、鬼頭秀一、片山寿男、山口大学教養部における情報科学教育  一般教育における情報科学教育の実践、 山口大学教養部紀要、2, 65-74 (1992).

  110. 片山寿男、堀憲次、村田孝子、山口大学教養部における情報科学教育II 一般教育における情報科学教育の実践、 山口大学教養部紀要、26, 75-88 (1992).

  111. K. Kitamura, S. Kobayashi, H. Taniguchi, K. Hori: Photolytic and Solvolytic Reactions of b-[o-(aryloxy)phenyl]vinyl Bromides. Intramolecule Arylation of Vinyl Cations into Dibenzoxepins. J. Am. Chem. Soc., 113, 6240-6245 (1991).

    1990 Top

  112. K. Hori, S. Higuchi, A. Kamimura: Theoretical and Experimental Study on the Stereoselectivity of Michael Addition of Alkoxide Anion to Nitroolefin. J. Org. Chem., 55, 5900-5905 (1990).

  113. A. Kamimura, H. Sasatani, T. Hasimoto, T. Kawai, K. Hori, N. Ono: Anti-Selective Michael Addition of Thiols and Their Analogues to Nitro Olefins. J. Org. Chem., 55, 2437-2442 (1990)

  114. H. Weinstein, K. Hori, J. N. Kushick, A. Factor: Computer Simulation Studies of Structure-Function Relations in Calcium Binding Proteins. Third World Supercomputer Exhibition, 2, 106-108 (1989)

  115. K. Hori, J. N. Kushick, and H. Weinstein: Structural and Energetic parameters of Ca2+ Binding to Peptides and Proteins. Biopolymer, 27, 1865-1886 (1988).

  116. K. Hori, G. Saito, H. Teramae: A Theoretical Study on the Nature of the Bonding and Tautomerism in complexes with the Tetrahydroborate Anion. J. Phys. Chem., 92, 3796-3801 (1988)

  117. A. Tachibana, T. Inoue, H. Fueno, T. Yamabe, K. Hori: Toward Vibronic Control of Organic Superconductivity. Synth. Met., 19, 99-104(1987) 

  118. H. Aoshima, K. Hori, A. Yamamoto: Acetylcholine Receptor-Controlled Ion Translocation Caused by Phenyltrimethy l-ammonium and Nereistoxin: Simple Estimation of Equilibrium Constants of the Minimal Model. J. Biochem., 101, 347-355 (1987)
  119. K. Hori, J. N. Kushick, A. Factor, H. Weinstein: Parameters and Mechanism of Calcium Binding to Peptides and Proteins. Int. J. Quant. Chem., Quant. Biol. Symp., 14, 341-345 (1987)

  120. K. Hori, T. Yamabe, A. Tachibana, Y. Asai, K. Fukui, S. Kobayashi, H. Taniguchi: Theoretical Study on Carbocation with a Triple bond. J. Mol. Struct., Theochem, 153, 295-305 (1987)

  121. K. Hori, A. Tachibana, Theor. Chim Acta., Dynamic Electron Transfer in B2H6 and Cu(PH3)2(BH4). 70, 153-163 (1986)

  122. A. Tachibana, T. Inoue, T. Yamabe, K. Hori: Vibronic Interaction in One-Dimensional Polymer. Int. J. Quant. Chem., 30, 575-579 (1986) 

  123. A. Tachibana, I. Okazaki, M. Koizumi, K. Hori, T.Yamabe: Stability of Reaction Coordinate in the Unimolecular Reaction of Thioformaldehyde. J. Am. Chem. Soc., 107, 1190-1196 (1986)

    1985 Top

  124. A. Tachibana, K. Hori, Y. Asai, T. Yamabe: Dynamic Electron Current Induced by Molecular Vibration. J. Mol. Struct., Theochem., 123, 267-285 (1985)

  125. Tachibana, Y. Asai, M. Kohno, K. Hori, T. Yamabe: Morphology of Dynamic Electron Transfer Characteristic of Chemical Reaction Dynamics, J. Chem. Phys., 83, 6334-6343 (1985)

  126. K. Hori, Y. Asai, T. Yamabe: A New Method for Partition of Interaction Energy. Relation between Stabilization Energy and Orbital Mixing. Theor. Chim. Acta, 66, 77-90 (1984)

  127. K. Hori, T. Yamabe: Theoretical Study on Dinitrogen Complexes. Relation between Facility of Protonation and Difference of Electronic Structures of d6 and d8 complexes. Can. J. Chem., 62, 1329-1332 (1984)

  128. T. Yamabe, A. Kaminoyama, T. Minato, K. Hori, K. Isomura, H. Taniguchi: Electronic Structures of Vinylazide, Vinylnitrene, and 2H-azirine. Mechanism of the Reaction from Vinylazide to 2H-azirine. Tetrahedron, 40, 2095-2099 (1984)

  129. Tachibana, K. Hori, Y. Asai, T. Yamabe: Dynamic Analysis of Electron Density in the Course of the Internal Motion of Molecular System. J. Chem. Phys., 80, 6170-6178 (1984)

  130. Tachibana, K. Hori, T. Yamabe: A New Spin-specific Mechanism of Attractive Vibronic Interaction. Chem. Phys. Lett.,  112, 279-284 (1984)

  131. Tachibana, T. Yamabe, K. Hori, Y. Asai: Dynamic Coupling of Electron of Electronic Motion and Molecular Vibration.Chem. Phys. Lett., 106, 36-40 (1984)

  132. K. Hori, Y. Asai, T, Yamabe: Stable Geometry and Rotation of the Dinitrogen Ligand in a Nickel Complex, Ni(N2)(O2), Inorg. Chem., 22, 3218-3220 (1983)

  133. K. Hori, H. Yamada, T. Yamabe: Theoretical Study on the Nature of the Interaction between Crown Ethers and Alkali Cations. Relation of Interaction Energy and Ion Selectivity. Tetrahedron,  39, 67-73 (1983)

  134. T. Yamabe, K. Hori, K. Fukui: Theoretical Study on Dinitrogen Complexes. Position of the Third Protonation and the Reduction Mechanism. Inorg. Chem., 21, 2818-2820 (1982)

  135. T. Yamabe, K. Hori, K. Fukui: Theoretical Study on Dinitrogen Complexes. Change of Electronic Structures of the N2 Moiety due to Protonation. Inorg. Chem., 21, 2046-2050 (1982)

  136. T. Yamabe, K. Hori, T. Minato, K. Fukui, and Y. Sugiura: Electronic Structures of Cu(II) Complexes with N4 and S4 Ligand Fields. Inorg. Chem., 21, 2040-2046 (1982)

  137. 堀憲次、山辺時男:窒素錯体の配位子還元反応に関する理論的研究、IONICS, 13-17(1982)

  138. T. Yamabe, K. Hori, T. Minato, and K. Fukui: Theoretical Study on the Bonding Nature of Transition Metal Complexes of Molecular Nitrogen. Inorg. Chem., 19, 2154-2159 (1980)

  139. T. Yamabe, K. Hori, K. Akagi, K. Fukui: Stability of Crown Ether Complexes; An MO Theoretical Study. Tetrahedron, 35, 1065-1072 (1979)

  140. S. Sakaki, K. Hori, A. Ohyoshi: Electronic Structures and Stereochemistry of Some Side-on Dioxygen Complexes. Inorg. Chem., 17, 3183-3188  (1978)

著書 Top

  1. 堀憲次(監修),新化学発展協会(編集),Gaussianプログラムによる量子化学計算マニュアル 計算入力法から実験値との比較まで,丸善, 東京, 2009.
  2. 堀憲次,山本豪紀:-Gaussianプログラムで学ぶ 情報化学・計算化学実験-,丸善,東京,2006.

  3. 堀憲次(分担執筆):実験化学講座、第5版、「計算化学」、12巻、365-377、2004、丸善、東京

  4. 堀憲次、山崎鈴子: 計算化学実験、丸善、東京、1998.

  5. 堀憲次(分担執筆): 分子軌道法で見る有機反応 "MOPAC演習"、田辺和俊、堀憲次(編)、丸善、東京、1997.

  6. 園田、堀、平山、千住、友田 共訳:計算有機化学実験(Experiments in Computational Organic Chemistry). W. J. Hehre, L. D. Burke, A. J. Shusterman, W. J. Pietro、アイネック学術出版、1996

総説・解説など Top

  1. 堀憲次、山口徹、Gaussian03と遷移状態データベース(TSDB)を用いた化学反応解析、CICSJ Bulltein, 27,58-65 (2009).

  2. 堀憲次、エステル・アミドの酸及びアルカリ加水分解反応機構、ファインケミカル38、39-46 (2009).

  3. 堀憲次、「Gaussian03を用いた量子化学計算の初歩とその利用法」、日本化学会情報化学部会誌, 25, 2(2007).

  4. 隅本倫徳、堀憲次、「量子化学計算の最近の進歩(Gaussianなどの計算パッケージを用いて)」,触媒,49, no.8, 659-664 (2007).

  5. 堀憲次,隅本倫徳,山口徹,計算化学と情報化学を融合した合成経路設計,化学工業,58, 805-810 (2007)

  6. 堀憲次,半経験的分子軌道計算プログラムMOPAC,ペテロテック30, 413-419 (2007)

  7. 堀憲次、計算化学と情報化学を融合した合成経路開発システム、ファインケミカル32, 14 (2003)

  8. 堀憲次:計算化学的手法を用いた有機反応機構解析、ハイテクインフォメーション、100, 13-18(1998)

  9. 堀憲次:コンピュータシミュレーションを用いた機能と分子の溶液中の構造に関する研究、財団法人カシオ化学振興財団年報、30-31, 平成10年

  10. 堀憲次:分子モデリングプログラムDISPとそれを用いたGaussian94の利用法、九州大学大型計算機センター広報、30, 124-140 (1997).

  11. 園田高明、堀憲次:大学における化学教育・研究の現場からみたコンピュータ業界、化学と工業、46, 917-919 (1993).

  12. 堀憲次:ライブラリ・プログラムの紹介(65)、GAUSSIAN80、京都大学大型計算機センター広報、19, 98-108(1986), 37, 2-17 (1982)