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  • A
    • Advanced Synthesis & Catalysis
    • Analytical Sciences
    • Angewandte Chemie International Edition
    • Archive of Biochemistry & Biophysics
  • B
    • Bioorganic & Medicinal Chemistry
    • Bioorganic & Medicinal Chemistry Letters
    • Bioscience, Biotechnology, and Biochemistry
    • Bulletin of the Chemical Society of Japan
  • C
    • Chemical & Pharmaceutical Bulletin
    • Chemical Physics Letters
    • Chemical Communications
    • Chemistry A European Journal
    • Chemistry & Biology
    • Chemistry Letters
    • Chemometrics & Intelligent Laboratory System
    • Chirality
    • CICSJ Bulletin
    • Computational Biology & Chemistry
    • Computers & Chemistry
  • D
    • Dalton Transactions
  • E
    • Electrochimica Acta
    • European Journal of Organic Chemistry
  • F
    • Free Radical Biology & Medicine
  • H
    • Heteroatom Chemistry
    • Heterocycles
  • I
    • International Journal of Quantum Chemistry
  • J
    • Journal of the American Chemical Society
    • Journal of Applied Physics
    • Journal of Chemical Education
    • Journal of Chemical Information and Computer Sciences
    • Journal of Chemical Research
    • Journal of the Chemical Society, Dalton Transactions
    • Journal of Chemical Theory and Computation
    • Journal of Computer Aided Chemistry
    • Journal of the Electrochemical Society
    • Journal of Electron Spectroscopy and Related Phenomena
    • Journal of Heterocyclic Chemistry
    • Journal of Material Research
    • Journal of Molecular Structure
    • Journal of Organic Chemistry
    • Journal of Photochemistry and Photobiology
    • Journal of Photopolymer Science and technology
    • Journal of Physical Chemistry
    • Journal of Wood Science
  • M
    • Medicinal Chemistry Research
    • Molecules
    • Mutation Research
  • N
    • Nature Communications
    • Naturel Products
  • O
    • Organic & Biomolecular Chemistry
    • Organic Letters
    • Organometallics
  • P
    • Photochemistry & Photobiology
    • Polymer
  • R
    • Royal Society of Chemistry
  • S
    • Supermolecular Chemistry
  • T
    • Tetrahedron
    • Tetrahedron Letters
  • W
    • Wavefunction User Letter
    • 応用物理教育 < Japanese Journal of Applied Phisics Education
    • 化学と教育 < Chemistry & Education
    • 高分子論文集 < Kobunshi Ronbunshu
    • スーパーサイエンスハイスクール 理数探求
    • 繊維学会誌 < SEN'I GAKKAISHI
    • 塗料の研究
    • 有機合成化学協会誌 < Journal of Synthetic Organic Chemistry, Japan
    • 理研シンポジウム物質構造解析2014 講演< RIKEN Symposium 2014
Advanced Synthesis & CatalysisTOP
The Direct, Enantioselective, One-Pot, Three-Component, Cross-Mannich Reactionof Aldehydes: The Reason for the Higher Reactivity of Aldimine versus Aldehyde in Proline-Mediated Mannich and Aldol Reactions
著者:Yuujiro Hayashi, Tatsuya Urushima, Mitsuru Shoji, Tadafumi Uchimaru, Isamu Shiina
掲載誌:Adv. Synth. Catal.
発行年:2005
掲載号:347
ページ:1595-160477
Analytical SciencesTOP
DNA Analysis Based on the Local Structural Disruption to the Duplexes Carrying a Luminous Lanthanide Complex
著者:Toshihiro IHARA, Yusuke KITAMURA, Yusuke TSUJIMURA, Akinori JYO
掲載誌:Analytical Sciences
発行年:2011
掲載号:vol.27 NO.6
ページ:585-590114
Angewandte Chemie International EditionTOP
Synthesis and Association Behavior of [4.4.4.4.4.4] Metacyclophanedodecayne Derivatives with Interior Binding Groups
著者:Y. Tobe, N. Utsumi, A. Nagano, and K. Naemura
掲載誌:Angew. Chem. Int. Ed.
発行年:1998
掲載号:37
ページ:1285-128718
Archive of Biochemistry & BiophysicsTOP
Mechanistic Studies of Catechins as Antioxidants against Radical Oxidation
著者:Kazunari Kondo, Masaaki Kurihara, Naoki Miyata, Takashi Suzuki and Masataka Toyoda
掲載誌:Archives of Biochemistry & Biophysics
発行年:1999
掲載号: Vol. 362, No.1, Feb.1
ページ:79-8620
Bioorganic & Medicinal Chemistry TOP
Identification and in silico prediction of metabolites of the model compound, tebufenozide by human CYP3A4 and CYP2C19
著者:Shirotani,N., Togawa, M., Ikushiro, S., Sakaki, T., Harada, T.,Miyagawa, H.,Matsui, M., Nagahori, H., Mikata, K., Nishioka, K., Hirai, N., Akamatsu, M.
掲載誌: Bioorganic & Medical Chem.
発行年:2015
掲載号:23
ページ:6594?6601128
 
An RNA polymerase inhibitor, cyclothiazomycin B1, and its isomer
著者:Masaru Hashimoto, Takanori Murakami, Katsuyuki Funahashi, Takashi Tokunaga, Ken-ichi Nihei, Toshikatsu okuno, Takatsugu Kimura, Hideo Naoki and Hyota Himeno
掲載誌: Bioorganic & Medical Chem.
発行年:2006
掲載号:14
ページ:8259-827087
 
Synthetic studies on oligosaccharides composed of 5-thioglucopyranose units
著者:Yasuharu Morii, Hiroko Matsuda, Keiichiro Ohara, Masaru Hashimoto, Kazuko Miyairi and Toshikatsu Okuno
掲載誌: Bioorganic & Medical Chem.
発行年:2005
掲載号:13
ページ:5113-514486
 
Quantitative Structure-Activity Analyses of Novel Hydroxyphenylurea Derivatives as Antioxidants
著者:K. Nakao, R. Shimizu, H. Kubota, M. Yasuhara, Y. Hashimura, T. Suzuki, T. Fujita, and H. Ohmizu
掲載誌: Bioorganic & Medical Chem.
発行年:1998
掲載号:6
ページ:849-86814
 
Theoretical Study of Anthracycline Antibiotic Analogues - III. Conformational Analysis on Different 2,6-Dideoxy-2-halo-α-L-hexopyranoses by Molecular Mechanics and Semiempirical Methods
著者:R. E. Bergmi and J. M. Molina
掲載誌:Bioorganic & Medicinal Chemistry
発行年:1996
掲載号:Vol.4, No. 2
ページ:151-163,36
 
Bioorganic & Medicinal Chemistry LettersTOP
Structure and biosynthesis of norneolambertellin produced by Lambertella sp. 1346.
著者: Takanori Murakami, Noboru Takada, Warren Hehre, Masaru Hashimoto
掲載誌: Bioorg Med Chem Lett 18
発行年: 2008
掲載号: No.18
ページ: 4547-4549106
 
Novel neofusapyrones isolated from Verticillium dahliae as potent antifungal substances.
著者: Miho Honma, Shinji Kudo, Noboru Takada, Kazuaki Tanaka, Tomisato Miura, Masaru Hashimoto
掲載誌: Bioorg Med Chem Lett 20
発行年: 2010
掲載号: No.20
ページ: 709-712107
 
Bioscience, Biotechnology, and BiochemistryTOP
Absolute stereochemistry of novel isochromanone derivatives from Leptosphaeria sp. KTC 727.
著者: Wilamfranco C.Tayone, Saki Kanamaru, Miho Honma, Kazuki Tanaka, Tatsuro Nehira, and Masaru Hashimoto
掲載誌: Biosci Biotechnol Biochem 75
発行年: 2011
掲載号: No.75
ページ: 2390-2393108
 
Bulletin of the Chemical Society of JapanTOP
An Effective Method for the reparation of Chiral Polyoxy 8-Membered Ring Enone Corresponding to the B Ring of Taxol
著者:Isamu Shiina, Jun Shibata, Ryoutarou Ibuka, Yumiko Imai, and Teruaki Mukaiyama
掲載誌: Bull. Chem. Soc. Jpn.
発行年:2001
掲載号:Vol.74, No.1
ページ:113-12272
 
Highly Enantioselective Cyclopropanation of Styrenes and Diazoacetates Catalyzed by 3-Oxobutylideneaminatocobalt(II) Complexes, Part 1. Designs of Cobalt Complex Catalysts and the Effects of Donating Ligands
著者:T. Ikeno, M. Sato, H. Sekino, A. Nishizuka, and T. Yamada
掲載誌: Bull. Chem. Soc. Jpn.
発行年:2001
掲載号:74
ページ:2139-215038
 
Highly Enantioselective Cyclopropanation of Styrenes and Diazoacetates Catalyzed by 3-Oxobutylideneaminatocobalt(II) Complexes, Part 2. Semiempirical Analysis of Diastereo and Enantioselecivities
著者:T. Ikeno, I. Iwakura, and T. Yamada
掲載誌:Bull. Chem. Soc. Jpn.
発行年:2001
掲載号:74
ページ:2151-216039
 
Chemical & Pharmaceutical Bulletin TOP
DNA Topology on an Increase in Positive Writhing Number of DNA: Conformation Charges in the Time Course of cis-Diamminedichloroplatinum(II)-DNA Adducts
著者:S. Kobayashi, Y. Nakamura, T. Maehara, H. Hamashima, M. Sasatsu, K. Asano, Y. Ohishi, and A. Tanaka
掲載誌: Chem. Pharm. Bull.
発行年:2001
掲載号:49(9)
ページ:1053-106040
 
Prediction of Endocrine Disruptors Based on a New Structure-Activity Relationship for Sex and Environmental Hormoes Using Chemical Hardness Concept
著者:S. Kobayashi, T. Sugaya, N. Sakata, M. Umebayashi, K. Sameshima, and A. Tanaka
掲載誌: Chem. Pharm. Bull.
発行年:2001
掲載号:49(6)
ページ:680-688 41
 
Studies on Photochemical Reaction of Air Pollutants. XV.Photoreactivity of Heptachloro-3'-cyclopentenyldioxy Heptachloro-2-cyclopentene Formed by Exposure of Hexachlorocyclopentadiene to Ultraviolet Light in Air
著者:Kazuhiro Nojima, Hiroshi Miyamae, and Yasuko Yamaashi
掲載誌: Chem. Pharm. Bull.
発行年:2006
掲載号:54(3)
ページ:338-34368
 
Chemical Physics Letters TOP
Radiative and nonradiative processes of meridional and facial isomers of heteroleptic iridium-trischelete complexes
著者: Takashi Karatsu, Etsuko Ito, Shiki Yagai, Akihide Kitamura
掲載誌: Chemical Physics Letters
発行年:2006
掲載号: 424
ページ:353-357 84
 
Chemical Communications TOP
Notable Norbornene(NBE) incorporation in ethylene-NBE copolymerization catalysed by nonbridged half-titanocenes: better correlation between NBE incorporation and coordination energy
著者: K. Nomura, W. Wang, M. Fujiki, J. Liu
掲載誌: Chemical Communications
発行年: 2006
ページ:2659-2661 82
 
Novel and efficient chiral sulfideoxathiane ligands for palladium-catalyzed asymmetric allylic alkylation
著者: Yuko Okuyama, Hiroto Nakano, Kouichi Takahashi, Hiroshi Hongo, Chizuko Kabuto
掲載誌: Chemical Communications
発行年: 2003
ページ:524-525 90
 
Asymmetric Total Synthesis of Taxol
著者: Teruaki Mukaiyama. Isamu Shiina, Hayato Iwadare, Masahiro Saitoh, Toshihiro Nishimura,Naoto Ohkawa, Hiroki Sakoh, Koji Nishimura, Yu-ichirou Tani, Masatoshi Hasegawa,Koji Yamada, and Katsuyuki Saitoh
掲載誌: Chem. Eur. J.
発行年:1999
掲載号: 5, No.1
ページ:121-161 71
 
Diastereoselectivivy controlled by electrostatic repulsion between the negative charge on a trifluoromethely group and that on aromatic rings
著者:T. Katagiri, S. Yamaji, M. Handa, M. Irie and K. Uneyama
掲載誌:Chem. Commun.
発行年:2001
ページ:2054-2055 42
 
First molecular and electronic structure determination of the dicationic salt of 1,11-(methanoselenomethano)-5H, 7H-dibenzo[b,g][1,5]diselenocin by X-ray crystallographic analysis and ab initio calculation
著者:T. Nakahodo, O. Takahashi, E. Horn, and N. Furukawa
掲載誌:Chem. Commun.
発行年:1997
ページ:1767-1768 7
 
Polymer-like complexes bridged by a fluorine substituent of the side arm in the 3’,5’-difluoro-4’-hydroxybenzyl-armed monoaza-15-crown-5 ether
著者: Y. Habata, T. Saeki,a S. Akabori,a X. X. Zhang, and J. S. Bradshaw
掲載誌:Chem. Comm.
発行年: 2000
ページ: 1469-1470 30
 
A phenyl-capped aniline tetramer for Z907/tert-butylpyridine-based dye-sensitized solar cells and molecular modelling of the device
著者: Kazuhiro Manseki, Youhai Yu and Shozo Yanagida
掲載誌:Chem. Comm.
発行年: 2013
ページ: 1416-1418 122
 
Chemistry A European JournalTOP
Direct Enantioselective Amination of alpha-Ketoesters Catalyzed by an Axially Chiral Guanidine Base
著者: Masahiro Terada, Kei Amagai, Kenichi Ando, Eunsang Kwon Hitoshi Ube
掲載誌: Chem. Eur. J.
発行年: 2011
掲載号:17
ページ: 9037-9041 110
 
Kinetic Resolution of the Racemic 2-Hydroxyalkanoates Using the Enantioselective Mixed-Anhydride Method with Pivalic Anhydride and a Chiral Acyl-Transfer Catalyst
著者: Isamu Shiina, Kenya Nakata, Keisuke Ono, Masuhiro Sugimoto, and Akihiro Sekiguchi
掲載誌: Chem. Eur. J.
発行年: 2010
掲載号:16
ページ: 167-172 104
 
Chemistry & BiologyTOP
Possible cause of G・C → C・G transversion mutation by guanine oxidation product, imidazolone
著者:K. Kino, H. Sugiyama
掲載誌:Chemistry & Biology
発行年:2001
掲載号:8/4
ページ:369-37834
 
Chemistry LettersTOP
Enantioselective Alkylation of Aldehydes with Diethylzinc Using a New Calatyst System,(?-Thiolan-2-yl)diphenylmethanol and Metal Alkoxides
著者:Isamu Shiina, Katsuhiro Konishi, and Yu-suke Kuramoto
掲載誌:Chemical Letters
発行年:2002
掲載号:No.2
ページ:164-16573
 
σ-Delocalized hexakis(methylthio)benzene dication: A possible intermediate of Pummerer-type rearrangement of monooxide of hexakis (methylthio)benzene
著者:K. Kobayashi, O. Takahashi, K. Namatame, O. Kikuchi, and N. Furukawa
掲載誌:Chem. Lett.
発行年:1998
ページ:515-51612
 
Chemometrics & Intelligent Laboratory SystemTOP
Rational choice of bioactive conformations through use of conformations analysis and 3-way partial least squares modeling.
著者:K. Hasegawa, M. Arakawa, K. Funatsu
掲載誌:Chemometrics and Intelligent Laboratory System
発行年:2000
掲載号:50
ページ:253-226147
 
ChiralityTOP
Absolute stereochemistry of altersolanol A and alterporriols.
著者:Kanamaru S, Honma M, Murakami T, Tsushima T, Kudo S, Tanaka K, Nihei K, Nehira T, Hashimoto M.
掲載誌:Chirality
発行年:2012
掲載号:24
ページ:137-146111
 
Diastereoselective [2+2] Photocycloaddition of Chiral Cyclohexenonecarboxylates to Ethylene
著者:Ken Tsutumi, Katsunori Endou, Akinori Furutani, Tomomi Ikki, Hiroaki Nakano, Takuya Shintani, Tsumoru Morimoro and Kiyomi Kakiuchi
掲載誌:Chirality
発行年:2003
掲載号:15
ページ:504-50956
 
CICSJ BulletineTOP
Spartan Essentialを導入して ~演習講義「コンピュータ分子設計学」への展開~
著者: 橋本 勝
掲載誌: CICSJ Bulletine
発行年: 2008
掲載号: Vol 26 No.4
ページ: 106-113 99
 
グレープフルーツジュース-薬物間相互作用のQSAR解析 ~MobyDigsを用いた回帰モデル式の構築と評価~
著者: 植沢 芳広
掲載誌: CICSJ Bulletine
発行年: 2008
掲載号: Vol 26 No.4
ページ: 114-117 98
 
Computational Biology & ChemistryTOP
Multi-Way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface
著者:Kiyoshi Hasegawa, Shigeo Matsuoka, Masamoto Arakawa, and Kimio Funatsu
掲載誌:Computational Biology and Chemistry
発行年:2003
掲載号: 27
ページ:381-38667
 
Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling
著者:Kiyoshi Hasegawa, Masamoto Arakawa, and Kimito Funatsu
掲載誌:Computational Biology and Chemistry
発行年:2003
掲載号: 17
ページ:211-21666
 
Computers & ChemistryTOP
New molecular surface-besed 3D-QSAR method using Kohonen neural network and 3-way PLS
著者:K. Hasegawa, S. Matsuoka, M. Arakawa, K. Funatsu
掲載誌:Computers and Chemistry
発行年:2002
ページ:1-748
 
Dalton Transactions TOP
Dimetallo[3.3]para- and metacyclophanes by self-assembly of pyridylmethyl armed-monoazatrithia- and monoazadithiaoxa-12-crown-4 ethers with Ag+ ions.
著者: Y. Habata and F. Osaka
掲載誌: Dalton Trans.
発行年: 2006
ページ: 1836-1841 84
 
Electrochimica Acta TOP
Theoretical Evaluation of Electron Transport in Aniline Tetramer-based Dye-sensitized Solar Cells
著者: Shozo Yanagida, Kazuhiro Manseki and Hiroshi Segawa
掲載誌: Electrochimica Acta
発行年:2015
掲載号: Vol. 179
ページ:169?173 125
 
European Journal of Organic Chemistry TOP
Computer-Aided Molecular Design of Hydrogen Bond Equivalents of Nucleobase: Theoretical Study of Substituent Effects on the Hydrogen Bond Energies of Nucleobase Pairs
著者: Shun-ichi Kawahara and Tadafumi Uchimaru
掲載誌: Eur. J. Org. Chem.
発行年: 2003
ページ: 2577-2584 69
 
Free Radical Biology & Medicine TOP
Scavenging Mechanisms of (-)-Epigallocatechin Gallate and (-)-Epicatechin Gallete on Peroxyl Radicals and Formation of Superoxide during the Inhibitory action
著者:Kazunari Kondo, Masaaki Kurihara, Naoki Miyata, Takashi Suzuki and Masataka Toyoda
掲載誌:Free Radical Biology & Medicine
発行年:1999
掲載号:Vol. 27, Nos. 7/8
ページ:855-86321
 
Heteroatom Chemistry TOP
Ab initio conformational analysis of 1,5-dithiacyclooctane, 1,5-diselenacyclooctane, and 1,5-ditelluracyclooctane
著者:N. Nakayama, O. Takahashi, O. Kikuchi, and N. Furukawa
掲載誌: Heteroatom Chem.
発行年:1999
掲載号:10(2)
ページ:159-16613
 
HeterocyclesTOP
X-ray crystallographic analysis of 2,5-bis(diphenylmethylsilyl)thiophene monooxide and the Diels-Alder reaction of thiophene monooxide with dienophiles
著者:N. Furukawa, S.-Z. Zhang, E. Horn, O. Takahashi, and S. Sato
掲載誌:Heterocycles
発行年:1998
掲載号:47
ページ:793-80910
 
International Journal of Quantum Chemistry TOP
Structure of the T1-state wave function of linear polyenes
著者:O. Takahashi, M. Watanabe, and Osamu Kikuchi
掲載誌: Int. J. Quantum Chem.
発行年:1998
掲載号:67
ページ:101-10611
 
Journal of the American Chemical SocietyTOP
An Oxazaphospholidine Approach for the Stereocontrolled Synthesis of Oligonucleoside Phosphorothioates
著者:Natsuhiko Oka, Takeshi Wada, and Kazuhiko Saigo
掲載誌:JACS
発行年:2003
掲載号:125
ページ:8307-831759
 
Crystal structures and ab initio calculations of new dicationic telluranes (λ4-tellane), [10-Te-4(C2X2)]2+ (X = S, Se): Positively charged hypervalent bonding systems
著者:A. B. Bergholdt, K. Kobayashi, E. Horn, O. Takahashi, S. Sato, N. Furukawa, M. Yokoyama, and K. Yamaguchi
掲載誌:JACS
発行年:1998
掲載号:120
ページ:1230-12369
 
Effect of Guanine Stacking on the Oxidation of 8-Oxoguanin in B-DNA
著者:Ferran Prat, K. N. Houk, and Christopher S. Foote
掲載誌:JACS
発行年:1998
掲載号:120
ページ:845-84633
 
Electrochemical Behavior and Characterization of Semiquinone Radical Anion Species of Coenzyme PQQ in Aprotic Organic Media.
著者:Shinobu Itoh, Hirokatsu Kawakami, and Shunichi Fukuzumi
掲載誌:JACS
発行年:1998
掲載号:120(29)
ページ:7271-727727
 
First Isolation and Molecular Structure of Bis(2,2'-biphenylylene)sulfuranyl Bis(tetrafluoroborate) [8-S-4(C4)]2+
著者:S. Sato, H. Ameta, E. Horn, O. Takahashi and N. Furukawa
掲載誌:JACS
発行年:1997
掲載号:Vol. 119, No. 50
ページ:12374-1237546
 
Highly Selective DNA Alkylation at 5' Side G of 5' GG3' Sequence by an Aglycon Model of Pluramycin Antibiotics through Preferential Intercalation into GG Step
著者:Nakatani K., Okamoto A., Matsuno T., and Saito I.
掲載誌:JACS
発行年:1998
掲載号:120
ページ:11219-1122525
 
Kinetic Resolution of Racemic α-Arylalkanoic Acids with Achiral Alcohols via the Asymmetric Esterification Using Carboxylic Anhydrides and Acyl-Transfer Catalysts
著者: Isamu Shiina, Kenya Nakata, Keisuke Ono, Yu-suke Onda, and Makoto Itagaki
掲載誌:JACS
発行年: 2010
掲載号: 132
ページ: 11629-11641 105
 
Stepwise Bond Formation in Photochemical and Thermal Diels-Alder Reactions of C60 with Danishefsky's Dienes
著者:Koichi Mikami, Shoji Matsumoto, Yasutaka Okubo, Mamoru Fujitsuka, Osamu Ito, Tomoyoshi Suenobu, and Shunichi Fukuzumi
掲載誌:JACS
発行年:2000
掲載号:122(10)
ページ:2236-224328
 
Theoretical Studies of GG-Specific Photocleavage of DNA via Electron Transfer: Significant Lowering of Ionization Potential and 5'-Localization of HOMO of Stacked GG Bases in B-Form DNA
著者:H. Sugiyama and I. Saito
掲載誌:JACS
発行年:1996
掲載号:Vol.118, No.30
ページ:70633
 
Theoretical Studies of Heteroatom-Directed Cabometalation, Addition of MeCu, Me2Cu-, and MeLi to Substituted Acetylens
著者:M. Nakamura, Y. Miyachi, N. Koga, and K. Morokuma
掲載誌:JACS
発行年:1992
掲載号:Vol.114, No.17
ページ:66861
 
Theoretical Studies on the Reaction of Solvated Methyllithium Open Dimer With Aldehyde
著者:M. Nakamura and E. Nakamura
掲載誌:JACS
発行年:1993
掲載号:Vol.115, No.23
ページ:11016 2
 
α-Diazo Ketones as Photochemical DNA-Cleavers: A Mimic for Radical Generating System of Neocarzinostatin Chromophore
著者:Nakatani K., Maekawa S., Tanabe K., and Saito I.
掲載誌: J.Am.Chem.Soc.
発行年:1995
掲載号:117
ページ:10635-1064423
 
Silver Ion Unusually Stabilizes the Structure of a Parallel-Motif DNA Triplex
著者:Toshihiro Ihara , Tatsuaki Ishii, Norie Araki, Anthony W. Wilson and Akinori Jyo
掲載誌: J. Am. Chem. Soc.
発行年: 2009
掲載号: Vol. 131(11)
ページ: 3826-3827 113
 
Journal of Applied Physics TOP
Novel ion-molecular surface reaction to result in CH3 adsorbates on (111) surface of chemcal vapor deposition diamond from ethane and surface anionic sites
著者:S. Komatsu, K. Okada, Y. Shimizu, Y. Moriyoshi
掲載誌: J. Appl. Phys.
発行年:2001
掲載号:Vol. 89, No. 12
ページ:8291-829635
 
Stable anionic site on hydrogenated (111) surface of diamond resulting from hydrogen atom removal under chemical vapor deposition conditions
著者:S. Komatsu
掲載誌: J. Appl. Phys.
発行年:1996
掲載号:80(6)
ページ:3319-332015
 
Structural stability of hydrogenated (100) surface of cubic boron nitride in comparison with diamond
著者:S. Komatsu, W. Yarbrough, and Y. Moriyoshi
掲載誌: J. Appl. Phys.
発行年:1997
掲載号:81(12)
ページ:7798-780516
 
Journal of Chemical EducationTOP
A Comparative Study of Successful Central Nervous System Drugs Using Molecular Modeling
著者:Hyosub Kim, Segun Sulaimon, Sandra Menezes, Anne Son, and Warren J.C.Menezes
掲載誌: J. Chem. Edu.
発行年:2011
掲載号:Vol.88
ページ:1389-1393112
 
Teaching 1H-NMR Spectrometry Using Computer Modeling
著者:Y. Habata and S. Akabori
掲載誌: J. Chem. Edu.
発行年:2001
掲載号:Vol.78
ページ:121-12331
 
Journal of Chemical Theory and ComputationTOP
Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges
著者:Aleksandr V. Marenich , Ryan M. Olson , Casey P. Kelly , Christopher J. Cramer ,* and Donald G. Truhlar *
掲載誌:J. Chem. Theory Comput.
発行年:2007
掲載号: Vol3(6)
ページ:2011-203307
 
Journal of Chemical Information and Computer SciencesTOP
Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D QSAR
著者:Masamoto Arakawa, Kiyoshi Hasegawa, and Kimito Funatsu
掲載誌:J. Chemical Information and Computer Sciences
発行年:2003
掲載号: Vol43(5)
ページ:1396-140265
 
Novel Alignment Method of Small Molecules Using the Hopfield Neural Network
著者:Masamoto Arakawa, Kiyoshi Hasegawa, and Kimito Funatsu
掲載誌:J. Chemical Information and Computer Sciences
発行年:2003
掲載号:Vol43(5)
ページ:1390-139564
 
Journal of Chemical ResearchTOP
Ab initio Study of Nucleophilic Aromatic Substitution of Polyfluorobenzen
著者:Kiyoshi Tanaka, Makoto Deguchi, and Satoru Iwata
掲載誌:J. of Chem. Research(S)
発行年:1999
ページ:528-52926
 
Journal of the Chemical Society, Dalton TransactionsTOP
The effect of counter cations on second-order asymmetric transformations in fac-Δ- and Δ-tris(R-cysteinato-N, S) cobaltate(III) complexs and the kinetics of mutarotation
著者:Masakazu Kita and Kazunari Yamanari
掲載誌: J. C. S. Dalton Trans.
発行年:1999
ページ:1221-1226 19
 
Journal of Computer Aided ChemistryTOP
Hopfield Neural Network を用いた新しい分子重ね合わせ手法の 3D-QSAR への応用
著者:荒川正幹、長谷川清、船津公人
掲載誌:Journal of Computer Aided Chemistry
発行年:2002
掲載号:Vol. 3
ページ:63-7251
 
Hopfield Neural Networks を用いた新しい分子重ね合わせ手法
著者:荒川正幹、長谷川清、船津公人
掲載誌:Journal of Computer Aided Chemistry
発行年:2001
掲載号:Vol. 2
ページ:29-3650
 
Kohonen ネットワークと 3wayPLS 法を用いた新しい 3D-QSAR 手法の開発
著者:松岡成郎、長谷川清、荒川正幹、船津公人
掲載誌:Journal of Computer Aided Chemistry
発行年:2000
掲載号:Vol. 1
ページ:22-3449
 
Journal of The Electrochemical SocietyTOP
Molecular Orbital-Based Verification of Conductivity of Tetramethylammonium Pentaiodide and Pentaiodide-Based Electrolytes in Dye-Sensitized Solar Cells
著者:Shozo Yanagida, Susumu Yanagisawa and Hiroshi Segawa
掲載誌: Journal of The Electrochemical Society
発行年: 2015
掲載号: Vol. 162(10)
ページ: E263-E270 119
 
Journal of Electron Spectroscory and Related Phenomena TOP
Electronic structures of melatonin and related compounds studied by photoelectron spectroscopy
著者:Maki Kubota, Tsunetoshi Kobayashi
掲載誌: Journal of Electron Spectroscory and Related Phenomena
発行年: 2003
掲載号: 128
ページ: 165-178 126
 
Journal of Heterocyclic ChemistryTOP
Armed-azacrown Ethers Having Dual Binding Sites in a Side Arm: Complexing Abilities and Crystal Structure of Two Alkali-metal Complexes
著者:Y. Habata, T. Saeki, S. Akabori, X. X. Zhang, and J. S. Bradshaw
掲載誌:J. Heterocyclic Chem., in press.32
 
Syntheses of Armed-Azacrown Ethers by the Mannich Reaction: Molecular Structures and Reaction Mechanism for the Side Reaction Products
著者:Y. Habata, T. Saeki, A. Watanabe, S. Akabori, and J. S. Bradshaw
掲載誌:J. Heterocyclic Chem.
発行年:1999
掲載号:36
ページ:355-36229
 
Journal of Material ResearchTOP
Photochemical depassivation of hydrogenated (100) nitrogen surface of cubic boron nitride
著者:S. Komatsu
掲載誌: J. Mater. Res.
掲載号: 12(7)
ページ:1675-167717
 
Journal of Molecular StructureTOP
Calorimetric determinations and theoretical calculations of polymorphs of thalidomide
著者:F.Lala-Ochoa,G.Espinosa Perez,F.Mijangos-Santiago
掲載誌:J. Molstruc
掲載号:840(2007)
ページ: 97-106101
 
Journal of Organic ChemistryTOP
Design and Synthesis of Isonucleosides Constructed on a 2-Oxa-6-thiabicyclo[3.2.0]heptane Scaffold
著者:Yuichi Yoshimura, Kazuhiro Asami, Tomozumi Imamichi, Tomoko Okuda, Kimiyasu Shiraki, and Hiroki Takahata
掲載誌: J. Org. Chem.
発行年: 2010
掲載号: Vol. 75, No. 12
ページ: 4161-4171 103
 
Diastereoselective Diels-Alder Reaction of 2-(α,β-Unsaturated)acyl-3-phenyl-l-menthopyrazoles
著者:C. Kashima, K. Fukusaka, K. Takahashi, and Y. Yokoyama
掲載誌: J. Org. Chem.
発行年:1999
掲載号:Vol. 64, No. 4
ページ:1108-1114 44
 
Different Reaction Modes for the Oxidative Dimerization of Epoxyquinols and Epoxyquinones. Importance of Intermolecular Hydrogen-Bonding
著者:Mitsuru Shoji, Hiroki Imai, Isamu Shiina, Hideaki Kakeya, Hiroyuki Osada, and Yujiro Hayashi
掲載誌: J. Org. Chem.
発行年:2004
掲載号: Vol. 69
ページ:1548-155676
 
Enantio- and Diastereoselective Total Synthesis of EI-1941-1, -2, and -3,Inhibitors of Interleukin-1β Converting Enzyme, and Biological Properties of Their Derivatives
著者:Mitsuru Shoji, Takeo Uno, Hideaki Kakeya, Rie, Onose, Isamu Shiina, Hiroyuki Osada, and Yujiro Hayashi
掲載誌: J. Org. Chem.
発行年:2005
掲載号:Vol. 70,
ページ:9905-991578
 
Evidence of transannular bonding interaction between two sulfur atoms on photolysis of naphtho[1,8-ef][1,4]dithiepins
著者:T. Fujii, O. Takahashi, and N. Furukawa
掲載誌: J. Org. Chem.
発行年:1996
掲載号:61
ページ:6233-6239 5
 
Synthesese and Theoretical Studies of Exocyclic γ-Oxoalkenyltrimethyl silanes. An Approach to the Stereodefined Exocyclic Tetrasubstituted Alkenes
著者:Nakatani K., Izawa T., and Isoe S.
掲載誌: J.Org.Chem.
発行年:1994
掲載号:59
ページ:5961-596922
 
Journal of Photochemistry and Photobiology TOP
Guanine-specific DNA oxidation photosensitized by the tetraphoenylporphyrin phosphorus(V) complex via singlet oxygen generation and electron transfer
著者: Hirakawa K., Kawanishi S., Hirano T., Segawa H.
掲載誌:

J.Photochem. Photobio.

発行年: 2007
掲載号: 87
ページ: 209-217 95
 
Journal of Photopolymer Science and Technology TOP
Changes of electron Donation by Substituents for SN Ylides Obtained by ab initio Calculations
著者: Minato S., Tokita S., Seno M.
掲載誌:

J. Photopolym. Sci. Technol.

発行年: 2006
掲載号: Vol.19 No. 1
ページ: 9-14 88
 
Journal of Physical Chemistry TOP
Intermolecular Interaction as the Origin of Red Shifts in Absorption Spectra of Zinc-Phthalocyanine from First-Principles
著者: Susumu Yanagisawa, Taiga Yasuda, Kouji Inagaki, Yoshitada Morikawa, Kazuhiro Manseki, and Shozo Yanagida
掲載誌:

J. Phys. Chem. A,

発行年: 2013
掲載号: 44
ページ: 11246?11253 124
 
Journal of Wood ScienceTOP
Predicting the hydroxymethylation rate of phenols with formaldehyde by molecular orbital calculation
著者:Tohru Mitsunaga, Anthony H. Conner, Charles G. Hill, Jr.
掲載誌: J Wood Sci.
発行年:2002
掲載号:48
ページ:153-15855
 
Medicinal Chemistry Research TOP
N -Substituted calothrixin B derivatives inhibited the proliferation of HL-60 promyelocytic leukemia cells
著者:Noriyuki Hatae, Risa Satoh, Hitomi Chiba, Takahiro Osaki, Takashi Nishiyama, Minoru Ishikura, Takumi Abe, Satoshi Hibino, Tominari Choshi, Chiaki Okada, Eiko Toyota
掲載誌:Med Chem Res
発行年:2014-11
掲載号:23
ページ:4956-4961118
 
Molecules TOP
Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes
著者:Shozo Yanagida, Susumu Yanagisawa, Koichi Yamashita, Ryota Jono and Hiroshi Segawa
掲載誌:Molecules
発行年:2015-05
掲載号:20
ページ:9732-9744123
 
Mutation Research TOP
Metal-mediated oxidative damage to cellular and isolated DNA by gallic acid, a metabolite of antioxidant propyl gallate
著者:Hatasu Kobayashi, Shinji Oikawa, Kazutaka Hirakawa, Shosuke Kawanishi
掲載誌:Mutation Research
発行年:2004
掲載号:558
ページ:111-12060
 
Nature Communications TOP
Metal ion-directed dynamic splicing of DNA through global conformational change by intramolecular complexation
著者: Toshihiro Ihara, Hiroyuki Ohura, Chisato Shirahama, Tomohiro Furuzono, Hiroshi Shimada, Hirotaka Matsuura & Yusuke Kitamura
掲載誌:Nature Communications
発行年:2014
掲載号:6
ページ:6640115
 
Naturel Procucts TOP
Computation-Assisted Structural Elucidation of Epoxyroussoeone and Epoxyroussoedione Isolated from Roussoella japanensis KT1651
著者: Yuna Honmura , Hiroto Takekawa , Kazuaki Tanaka , Hayato Maeda , Tatsuo Nehira , Warren Hehre , and Masaru Hashimoto
掲載誌:Nature Communications
発行年:June 25, 2015
掲載号:10
ページ:1021116
 
Organic & Biomolecular Chemistry TOP
MS/MS fragmentation-guided search of TMG-chitooligomycins and their structure?activity relationship in specific β-N-acetylglucosaminidase inhibition
著者: Hirokazu Usuki, Yukihiro Yamamoto, Yuya Kumagai, Teruhiko Nitoda, Hiroshi Kanzaki and Tadashi Hatanaka
掲載誌: Org. Biomol. Chem.
発行年: 2011
掲載号:Vol.9
ページ:2943-2951 109
 
Synthesis, transacylation kinetics and computational chemistry of a set of arylacetic acid 1β-O-acyl glucuronides
著者: Neil G. Berry, Lisa Iddon, Mazhar Iqbal, Xiaoli Meng, Prabha Jayapal, Caroline H. Johnson, Jeremy K. Nicholson, John C. Lindon, John R. Harding, Ian D. Wilsonc and Andrew V. Stachulski
掲載誌: Org. Biomol. Chem.
発行年: 2009
掲載号:Vol.7
ページ:2525-2533 117
 
Organic Letters TOP
Computational Study on the Reaction Mechanism of the Key Terminal [4+4] Cycloaddition Reaction in the Biosynthesis of Epoxytwinol A
著者: Isamu Shiina, Tadafumi Uchimaru, Mitsuru Shoji, Hideaki Kakeya, Hiroyuki Osada, and Yujiro Hayashi
掲載誌: Organic Letters
発行年: 2006
掲載号:Vol.8 No. 6
ページ:1041-1044 79
 
Organometallics TOP
Synthesis of Various (Arylimido)vanadium(V)-Methyl Complexes Containing Ketimide Ligands and Reactions with Alcohols, Thiols, and Barates: Implications for Unique Reactivity toward Alchols
著者: Junji Yamada, Michiya Fujiki, and Kotohiro Nomura
掲載誌: Organometallics
発行年: 2007
掲載号: Vol.26 No. 10
ページ: 2579-2588 91
 
Photochemistry & Photobiology TOP
Base Oxidation at 5' Site of GG Sequence in Double-stranded DNA Induced by UVA in the Presence of Xanthone Analogues:Relationship Between the DNA-damaging Abilities of Photosensitizers and Their HOMO Energies
著者:Kazutaka Hirakawa, Mami Yoshida, Shinji Oikawa and Shosuke Kawanishi
掲載誌: Photochemistry and Photobiology
発行年:2003
掲載号:77(4)
ページ:349-35554
 
The Microenvironment of DNA Switches the Activity of Singlet Oxygen Generation Photosensitized by Berberine and Palmatine
著者: Kazutaka Hirakawa, Toru Hirano
掲載誌: Photochemistry and Photobiology
発行年: 2008
掲載号: 84
ページ: 202-208 96
 
Polymer TOP
Synthesis and properties of novel poly(tetramethylsilnaphthylenesiloxane) derivatives
著者: Yumiko Otomo, Yu Nagase, Nobukatsu Nemoto
掲載誌: Polymer
発行年: 2005
掲載号: 46
ページ: 9714-9724 97
 
Royal Society of Chemistry TOP
Dynamic and static behavior of the E?E′ bonds (E, E′ = S and Se) in cystine and derivatives, elucidated by AIM dual functional analysis
著者: Yutaka Tsubomoto, Satoko Hayashia and Waro Nakanishi
掲載誌:RSC Adv.
発行年:2015
掲載号:Vol 5
ページ: 11534-11540 120
 
Supermolecular Chemistry TOP
Interstand H-aggregation of Cationic Dyes for Narrowing the Absorption Spectra and Stabilizing Duplex
著者:Hiromu Kashida, Hiroyuki Asanuma, and Makoto Komiyama
掲載誌:Supermolecular Chemistry
発行年:2004
掲載号:Vol 16(6)
ページ: 459-464 63
 
Tetrahedron TOP
6-Endo- and 5-Exo-digonal Cyclization of o-Hydoroxy Ethynyl Ketones: A Key Step for Highly Selective Benzopyranone Formation
著者:Nakatani K., Okamoto A., and Saito I.
掲載誌:Tetrahedron
発行年:1996
掲載号:52
ページ:9427-943624
 
Chiral recognition and chiral sensing using zinc porphyrin dimers
著者:Takashi Hayashi, Toshihiro Aya, Masanori Nonoguchi, Tadashi Mizutani, Yoshio Hisaeda,Susumu Kitagawa, and Hisanobu Ogoshi
掲載誌:Tetrahedron
発行年:2002
掲載号:Vol 58
ページ:2803-281170
 
Isolation and structure of bis(2,2'-biphenylylene)dichloro- and -difluoropertelluranes, [12-Te-6(C4X2), X = Cl, F] (λ6-tellane)
著者:S. Sato, T. Yamashita, E. Horn, O. Takahashi, N. Furukawa, M. Yokoyama, and K. Yamaguchi
掲載誌:Tetrahedron
発行年:1997
掲載号:53
ページ:12183-121946
 
Isolation and Structure of Bis(2,2'-biphenylylene)dichloro- and -difluoropertelluranes, [12-Te-6(C4X2), X = Cl, F] (λ6-Tellane)
著者:S. Sato, T. Yamashita, E. Horn, O. Takahashi, N. Furukawa
掲載誌:Tetrahedron
発行年:1997
掲載号:Vol. 53, No. 36
ページ:12183-1219445
 
Synthesis and conformation of 3',4'-BNA monomers, 3'-O,4'-C-methyleneribonucleosides
著者:S. Obika, K. Morio, D. Nanbu, Y. Hari, H. Itoh and T. Imanishi43
掲載誌:Tetrahedron
 
Synthesis of 1-(5,6-dihydro-2H-thiopyran-2-yl) uracil by a Pummerer-type thioglycosylation reaction: the regioselectivity of allylic substitution
著者:Yuichi Yoshimura, Yoshiko Yamazaki, Yukako Saito and Hiroki Takahata
掲載誌:Tetrahedron
発行年:2009
掲載号:65
ページ:9091-9102100
 
Synthetic studies of carzinophilin. Part 1: Systhesis of 2-methylidene-1-azabicyclo[3.1.0]hexane systems related to carzinophilinq
著者:Masaru Hashimoto, Miyoko Matsumoto and Shiro Terashima
掲載誌: Tetrahedron
発行年:2003
掲載号:59
ページ:3019-304061
 
Synthetic studies of carzinophilin. Part 2: Systhesis of 3,4-dibenzyloxy-2-methylidene-1-azabicyclo[3.1.0]hexane systems corresponding to the C1-C17 fragment of carzinophilin
著者:Masaru Hashimoto, Miyoko Matsumoto and Shiro Terashima
掲載誌:Terrahedron
発行年:2003
掲載号:59
ページ:3041-306262
 
Tetrahedron LettersTOP
Pummerer rearrangement of 1-deoxy-5-thioglucopyranose oxides; novel synthesis of 5-thioglucopyranose derivatives
著者:Hiroko Matsuda, Junji Fujita, Yasuharu Morii, Masaru Hashimoto, Toshikatsu Okuno and Kimiko Hashimoto
掲載誌:Tetrahedron Letters
発行年:2003
掲載号:Vol. 44
ページ:4089-409385
 
Structural revision of peribysins C and D
著者: Hiroyuki Koshino, Hiroko Satoh, Takeshi Yamada and Yasuaki Esumi
掲載誌: Tetrahedron Letters
発行年:2006
掲載号: Vol. 47
ページ:4623-4626 81
 
[1,3] Sigmatropic rearrangement of ketene silyl acetals derived from benzyl α-substituted propanoates
著者:Isamu Shiina and Hiroshi Nagasue
掲載誌:Tetrahedron Letters
発行年:2002
掲載号:Vol. 43
ページ:5837-584074
 
Reactition modes of oxidative dimerization of epoxycyclohexenols
著者:Mitsuru Shoji, Satoshi Kishida, Yusuke Kodera, Isamu Shiina, Hideaki Kakeya, Hiroyuki Osada, and Yujiro Hayashi
掲載誌:Tetrahedron Letters
発行年:2003
掲載号:Vol. 44
ページ:7205-720775
 
Wavefunction User LetterTOP
Spartanによる紫外可視光吸収スペクトルの予測
著者: 川内進
掲載誌: Wavefunction User Letter
発行年: 2011
掲載号: No.1
ページ: 1-4 PDF(1.2MB)
 
見えない化学から 見える・イメージできる化学へ
-ODYSSEYとSpartanを用いた高専における教育実践-
著者: 河合孝恵
掲載誌: Wavefunction User Letter
発行年: 2011
掲載号: No.2
ページ: 1-4 PDF(1.1MB)
 
Spartanを用いた学生実験教育
「コンピュータケミストリー入門」
著者: 八尾浩史
掲載誌: Wavefunction User Letter
発行年: 2013
掲載号: No.3
ページ: 1-4 PDF(1MB)
 
Spartanの化学シフト計算による
天然物構造決定
著者: 橋本勝
掲載誌: Wavefunction User Letter
発行年: 2013
掲載号: No.4
ページ: 1-4 PDF(2.4MB)
 
中学生への先進的科学教育における
計算化学の可能性
著者: 大橋 淳史
掲載誌: Wavefunction User Letter
発行年: 2015
掲載号: No.5
ページ: 1-4 PDF(0.7MB)
 
Spartan'16を利用した
天然物の構造決定
著者: 橋本勝
掲載誌: Wavefunction User Letter
発行年: 2017
掲載号: No.6
ページ: 1-8 PDF(1.2MB)
 
応用物理教育 < Japanese Journal of Applied Phisics Education TOP
Visualization of Si Single Crystal Chemical Bonding
著者:M. Nakamura and Katsuro Sugawara
掲載誌:応用物理教育
Japanese Journal of Applied Physics Education
発行年:2001
掲載号:Vol. 24, No. 2
ページ:9-1237
 
シリコン単結晶結合状態の可視化
著者:中村征幸、菅原活郎
掲載誌:応用物理教育
Japanese Journal of Applied Physics Education
発行年:2001
掲載号:第25巻2号 
ページ:9-1258
 
半導体単結晶結合状態の可視化
Visualization of Semiconductor Single Crystal Chemical Bonding
著者:岡崎理子、菅原活郎
掲載誌:応用物理教育
Japanese Journal of Applied Physics Education
発行年:2002
掲載号:第26巻1号
ページ:25-2852
 
有機磁性体スピン密度分布の可視化
Visualization of Spin Density Distribution in Organic Magnetic Materials
著者:羽賀光昭、菅原活郎、移川欣男、岩村秀
掲載誌:応用物理教育
Japanese Journal of Applied Physics Education
発行年:2002
掲載号:第26巻2号
ページ:13-1653
 
化学と教育 < Chemistry & Education TOP
高等学校のための分子モデリングデータベース(私のくふう)
著者: 幅田揚一
掲載誌: 化学と教育
発行年: 2007
掲載号: Vol.55, No.1
ページ: 42-43 83
 
高分子論文集 < Kobunshi Ronbunshu TOP
β-ラクタム系薬とβ-シクロデキストリン類の水溶液中包接複合体構造に及ぼすpHの影響)
著者: 湯川美穂
掲載誌: 高分子論文集
発行年: 2010
掲載号: Vol.67, No.3
ページ: 192-197 102
 
塗料の研究 TOP
分子軌道法による 各種架橋結合の耐酸性予測
"Prediction of Acid Resistance in the Several Crosslinking Systems by Molecular Orbital Method "
著者: 岡本好広、長野千尋
掲載誌: 塗料の研究
発行年: 2000
掲載号: 134号
ページ: 8-13 80
 
繊維学会誌 TOP
身近になった量子化学計算
"Quantum chemical calculation is now easy to use "
著者: 川内進
掲載誌: 繊維学会誌
発行年: 2007
掲載号: Vol.63 No. 3
ページ: 67-70 89
 
スーパーサイエンスハイスクール 理数探求 TOP
計算科学による炭素の安定構造の模索
著者: 大倉 豪留
掲載誌: スーパーサイエンスハイスクール 理数探求
発行年: 2016
ページ: 21-25 127
 
有機合成化学協会誌 TOP
光学活性コバルト錯体を触媒とする不斉シクロプロパン化反応と反応機構解析に基づく触媒設計
" Enantioselective Cyclopropanation Reaction Catalyzed by Optically Active Cobalt(II) Complexes and the Catayst Design based on Theoretical Analysis "
著者: 池野健人、佐藤光央、岩倉いずみ、小倉あい、永田卓司、山田徹
掲載誌: 有機合成化学協会誌
発行年: 2008
掲載号: Vol.66 No. 2
ページ: 110-123 92
 
理研シンポジウム物質構造解析2014:MSとNMRの基礎と実践 TOP
計算機支援による天然物の構造決定
講演者: 橋本勝
掲載誌: 講演要旨集
発行年: 2014
掲載号: -
ページ: 14-17 12