An approach to solvent effect modeling by the combined scaled-particle theory and dielectric continuum-medium method スケール粒子理論と連続誘電媒体法の組み合わせによる溶媒効果のモデリング

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著者

    • Gogonea Valentin ゴゴニア バレンティン

書誌事項

タイトル

An approach to solvent effect modeling by the combined scaled-particle theory and dielectric continuum-medium method

タイトル別名

スケール粒子理論と連続誘電媒体法の組み合わせによる溶媒効果のモデリング

著者名

Gogonea Valentin

著者別名

ゴゴニア バレンティン

学位授与大学

豊橋技術科学大学

取得学位

博士 (工学)

学位授与番号

甲第146号

学位授与年月日

1996-03-22

注記・抄録

博士論文

目次

  1. 論文要旨 / (0003.jp2)
  2. Brief Contents / (0005.jp2)
  3. Abstract / (0010.jp2)
  4. CHAPTER1 / p1 (0011.jp2)
  5. Introduction / p1 (0011.jp2)
  6. 1.1.The Topic of Solvent Effect / p1 (0011.jp2)
  7. 1.2.Models of Solvent Representation / p2 (0012.jp2)
  8. 1.3.Methods of Modeling the Effect of the Solvent / p5 (0013.jp2)
  9. 1.4.The Solvent Effect and Molecular Mechanics / p10 (0016.jp2)
  10. References and Notes / p12 (0017.jp2)
  11. CHAPTER2 / p14 (0018.jp2)
  12. Review of Theoretical Models for Solvent Effect / p14 (0018.jp2)
  13. 2.1.Historical Perspective of Modeling Solvent-Solute Electrostatic Interaction / p14 (0018.jp2)
  14. 2.2.The Problem of Hydrophobic Interaction / p17 (0019.jp2)
  15. 2.3.Review of Solvent Effect Methods Used with Molecular Mechanics / p18 (0020.jp2)
  16. References and Notes / p20 (0021.jp2)
  17. CHAPTER3 / p23 (0022.jp2)
  18. Thermodynamics of Solvation / p23 (0022.jp2)
  19. 3.1.Steps in Solvation / p23 (0022.jp2)
  20. 3.2.Thermodynamics of Cavity Formation in Solvents / p26 (0024.jp2)
  21. 3.3.Coupling the Solute to Solvent Dispersion-Repulsion Interaction / p55 (0038.jp2)
  22. 3.4.Coupling the Solute to Solvent Electrostatic-Polarization Interaction / p56 (0039.jp2)
  23. 3.5.Evaluation of Solvation Thermodynamics / p57 (0039.jp2)
  24. 3.6.Appendix:Determination of Solvent Radius from the van der Waals Volume of Solvent Molecule / p70 (0046.jp2)
  25. Conclusions / p104 (0063.jp2)
  26. References and Notes / p106 (0064.jp2)
  27. CHAPTER4 / p114 (0068.jp2)
  28. The Solvent Force Field / p114 (0068.jp2)
  29. 4.1.The Solvent Pressure on the Solute / p115 (0068.jp2)
  30. 4.2.Solvent-Solute Dispersion-Repulsion Interaction Energy / p199 (0110.jp2)
  31. 4.3.Solvent-Solute Electrostatic-Polarization Interaction Energy / p247 (0134.jp2)
  32. 4.4.Inclusion of Solvent Effect Term into Molecular Mechanics Scheme / p252 (0137.jp2)
  33. 4.5.Application:Conformational Analysis of 1,2-Dichloro-ethane in Methanol / p255 (0138.jp2)
  34. Summary / p258 (0140.jp2)
  35. References and Notes / p259 (0140.jp2)
  36. CHAPTER5 / p267 (0144.jp2)
  37. Conclusions / p267 (0144.jp2)
  38. Acknowledgment / p269 (0145.jp2)
  39. AppendixI:List of Symbols / p270 (0146.jp2)
  40. AppendixII:List of Schemes,Figures and Tables / p283 (0152.jp2)
  41. Index / p287 (0154.jp2)
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各種コード

  • NII論文ID(NAID)
    500000130092
  • NII著者ID(NRID)
    • 8000000130363
  • DOI(NDL)
  • NDL書誌ID
    • 000000294406
  • データ提供元
    • NDL-OPAC
    • NDLデジタルコレクション
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