Ab initio and lattice dynamics computer simulations of inclusion compounds 挿入化合物の第一原理計算と格子動力学コンピューターシミュレーション

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Author

    • Belosloudov Rodion Vladimirovich ベロスルドフ ロディオン ブラジミロヴィチ

Bibliographic Information

Title

Ab initio and lattice dynamics computer simulations of inclusion compounds

Other Title

挿入化合物の第一原理計算と格子動力学コンピューターシミュレーション

Author

Belosloudov Rodion Vladimirovich

Author(Another name)

ベロスルドフ ロディオン ブラジミロヴィチ

University

東北大学

Types of degree

博士(工学)

Grant ID

甲第6975号

Degree year

1999-03-25

Note and Description

博士論文

Table of Contents

  1. Contents / p1 (0004.jp2)
  2. 1 Introduction / p4 (0007.jp2)
  3. 1.1 Computational Methods / p4 (0007.jp2)
  4. 1.2 Inclusion Compounds / p10 (0013.jp2)
  5. 2 Theoretical Methods / p16 (0019.jp2)
  6. 2.1 Lattice Dynamics Approach / p16 (0019.jp2)
  7. 2.2 First Principles Calculations / p34 (0037.jp2)
  8. 3 Cyclodextrin:New dimer configuration of guest in cyclodextrin / p50 (0053.jp2)
  9. 3.1 Intermolecular bonds bridging two anthracene molecules in γ-cyclodextrin / p50 (0053.jp2)
  10. 4 Hydroquinone:Host configuration dependence on size of guest / p70 (0073.jp2)
  11. 4.1 Dynamic properties of hydroquinone clathrate with small guest molecules / p70 (0073.jp2)
  12. 4.2 Ab initio and lattice dynamics studies on vibrational and geometrical properties of molecular complex of hydroquinone and C₆₀ / p85 (0088.jp2)
  13. 5 Urea:Structures and properties of small clusters / p94 (0097.jp2)
  14. 5.1 Determination of structures,energetics,and vibrational properties of small urea clusters by first principle calculations / p94 (0097.jp2)
  15. 6 Ices and Hydrates Structures:Dynamical and thermodynamical stabilities / p115 (0118.jp2)
  16. 6.1 Elastic moduli and instability in ice [化学式] / p115 (0118.jp2)
  17. 6.2 Dynamic properties and stability of helium gas hydrates based on ice framework / p124 (0127.jp2)
  18. 6.3 Nature of melting and amorphization in ice Ih / p132 (0135.jp2)
  19. 6.4 Stability of methane and xenon hydrates under pressure-role of proton disordering- / p140 (0143.jp2)
  20. 7 Conclusion / p155 (0158.jp2)
  21. Aknowledgments / p160 (0163.jp2)
  22. Bibliography / p161 (0164.jp2)
  23. Appendix A / p176 (0179.jp2)
  24. Appendix B / p181 (0184.jp2)
  25. Publication List / p183 (0186.jp2)
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Codes

  • NII Article ID (NAID)
    500000170994
  • NII Author ID (NRID)
    • 8000000171268
  • DOI(NDL)
  • NDLBibID
    • 000000335308
  • Source
    • NDL ONLINE
    • NDL Digital Collections

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