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密度汎関数理論関連の研究論文・解説（日本語）・書籍（日本語）

(下記の論文，解説はwebsite からほぼ全て無料でダウンロードできます)

  1. “Semiconductor photocatalysis Part 20. Role of surface in the photoreduction of carbon dioxide catalyzed by colloidal ZnS nanocrystallites in organic solvent” Masashi Kanemoto,” Hiroji Hosokawa, Yuji Wada, Kei Murakoshi, Shozo Yanagida, Takao Sakata, Hirotaro Mori, Mitsuru Ishikawa and Hisayoshi Kobayashi., J . Chem. Soc., Faraday Trans., 1996,92, 2401)
  2. “Iodine/Iodide-Free Dye-Sensitized Solar Cells”, S. Yanagida, Y. Yu, and K. Manseki: Accounts Chem. Research, 42, 1827-1838 (2009).
  3. “Commemorating Two Centuries of Iodine Research: An Interdisciplinary Overview of Current Research” F. C. Kupper, M. C. Feiters, B. Olofsson, K. Kaiho, S. Yanagida, Z. B. Zimmermann, L. C. Carpenter, G. W. Luther III, Z. Lu, M. Jonsson, and L. Kloo,, Angew. Chem. Int. Ed. 50, 11598 (2011).
  4. “Intermolecular Interaction as the Origin of Red Shifts in Absorption Spectra of Zinc-Phthalocyanine from First-Principles”, Yanagisawa, S. Yasuda T. Inagaki K. Morikawa Y. Manseki K. Shozo Yanagida S. J. Phys. Chem. A 117, 11246 (2013).
  5. “Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes” Shozo Yanagida, Susumu Yanagisawa, Koichi Yamashita, Ryota Jono and Hiroshi Segawa, Molecules 2015, 20, 9732.
  6. “Theoretical Evaluation of Electron Transport in Aniline Tetramer-based Dye-sensitized Solar Cells” Shozo Yanagida, Kazuhiro Manseki, Hiroshi Segawa, Electrochim. Acta 179 (2015) 169).
  7. “Molecular Orbital-Based Verification of Conductivity of Tetramethylammonium Pentaiodide and Pentaiodide-Based Electrolytes in Dye-Sensitized Solar Cells”, Shozo Yanagida, Susumu Yanagisawa, Hiroshi Segawa, J.Electrochem. Soc., 162 E263(2015).
  8. “Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes” Shozo Yanagida, Susumu Yanagisawa, Koichi Yamashita, Ryota Jono and Hiroshi Segawa, Molecules 2015, 20, 9732.
  9. “Computational Verification of So-Called Perovskite Solar Cells as PbI64−-Aligned Solar Cells”, Shozo Yanagida, Susumu Yanagisawa, Masatoshi Yanagida, Hiroshi Segawa, J. Electrochem. Soc., 164 E3598 (2017).
  10. “Exploring novel poly(thiophene-3-yl-amine) through facile self-acid assisted-polycondensation”，Kang Jiang, Xi Cheng1, Xinyi Cai1, Shozo Yanagida and Jiangbin Xia, Polymer Chemistry, 55, 4003-4012 (2017).
  11. “Molecular-orbital-based verification of water photo-splitting on Pt-loaded TiO2: Effective formation of HOOH and reduced platinum cluster as precursors of O2 and H2 “, Shozo Yanagida, Susumu Yanagisawa, Koichi Yamashita, Ryota Jono and Hiroshi Segawa, ECS Trans. 2017, 80(10): 1091-1112.
  12. “Computational Verification of Heating Mechanisms at Radio and Microwave Frequencies Using Density Functional Theory”, Shozo Yanagida and Takeko Matsumura, AMPERE Newsletter, Issue 95, 27, 2018.
  13. “Validity of density functional theory-based molecular modeling for UV/visible spectroscopy and the rationale of panchromatic PbI64-(MeNH3+)4-structured molecular solar cells”, Shozo Yanagida, Susumu Yanagisawa, Masatoshi Yanagida, Hiroshi Segawa, Jpn. J. Appl. Phys., 57, 121602 (2018).
  14. “Quantum chemistry molecular modeling for longevity: Importance of antioxidative effects in mitochondria as battery of cells”, Shozo Yanagida, Kenji Osabe, Takeharu Nagai and Nobuyuki Murakami, Integr. Mol. Med. Vol. 6, 1-6, 2019. doi: 10.15761/IMM.1000380
  15. “Quantum chemistry-based verification of antioxidative action of iodide in mitochondria”, Shozo Yanagida1, Akio Kaname and Nobuyuki Murakami, Integr. Mol. Med., Vol. 6, 1-6, 2019. doi: 10.15761/IMM.1000388
  16. “Quantum chemistry molecular modelling for mitochondria-targeted chemotherapy: Verification of oxidative stress on mitochondria and anticancer medicines”, Shozo Yanagida, Susumu Yanagisawa and Nobuyuki Murakami, Integr. Mol. Med. Vol. 7, 1-7, 2020. doi: 10.15761/IMM.1000396
  17. “Density Functional Theory-Based Molecular Modeling: Verification of Decisive Roles of Van der Waals Aggregation of Triiodide Ions for Effective Electron Transfer in Wet-Type N3-Dye-Sensitized Solar Cells”, Susumu Yanagisawa, and Shozo Yanagida, Energies 2020, 13, 3027; doi:10.3390/en13113027

 

研究解説(密度汎関数理論関連)(和文) 

(http://yanagida.researcherinfo.net/)

  1. “ニトログリセリンはなぜ爆発するか？：分子現象を密度汎関数（DFT）法で解析する（１）” 柳田祥三、内田典孝、Wako Infomatic World No.22, 6-8 (2010)
  2. ”水素分子と酸素分子はなぜreactiveになるのか？：分子現象を密度汎関数（DFT）法で解析する（２）“柳田　祥三、内田　典孝、Wako Infomatic World No.24. 8-10(2011)
  3. ポリエチレングリコールと金属イオン相互作用：分子現象を密度汎関数（DFT）法で解析する（３）Wako Infomatic World No.25, 9-11(2011).
  4. アルキル鎖会合とベンゼン多分子会合：分子現象を密度汎関数法（DFT）で解析する（４）Wako Infomatic World No.26，5-7(2012).
  5. 分子会合系の電子密度エネルギー構造解析とマイクロ波熱触媒効果、柳田祥三、量子化学研究協会・研究所誌 「量子の世界」No.5, 201年春号.
  6. 環境対応マイクロ波熱触媒プロセスの密度汎関数理論解析、柳田祥三、機能材料、Vol, 37, 37 (2017).
  7. 人生100年時代とミトコンドリアの活性化〜密度汎関数理論に基づく検証、生産と技術、Vol. 69, 32 (2017).
  8. 物質・ノートパソコン分子モデリング: ベンゼン分子のvan der WaalsとCoulomb相互作用に基づく分子会合の検証、栁田祥三、化学、Vo. 73, No. 10, October. 50 (2018), 
  9. 水のマイクロ/ラシオ波加熱の理解を深める “Thermo-upconversion mechanism”の提案 JEMEA Journal Vol.2 (2018.9). 
  10. 学会賞受賞記念; マイクロ波加熱と熱アッフ コンハーション機構 JEMEA Bulletin Vol.5 No.1 (2020.2). 

 

書籍

最新マイクロ波エネルギーと応用技術（New Microwave Energy Technology and its Application）
第５章、マイクロ波化学、第1節．液相・気相中におけるマイクロ波化学反応、1.1.マイクロ波化学の発展；第６節、ナノ粒子合成、６.1ナノサイズ粒子調整とメカニズム概論
第９章、電波法、安全、第3節、教育、3.1 マイクロ波化学の教育、3.1.4 フルオレセイン合成の反応機構~計算化学を用いてフルオレセイン合成のマイクロ波合成を理解しよう（松村竹子、柳田祥三）
編集、最新マイクロ波エネルギーと応用技術編集委員会
発行、株式会社産業技術サービスセンター
発行 2014年11月26日（日本工業出版）