Chan Sze-ki. / Thesis submitted in: December 2004. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references (leaves 73-76). / Abstracts in English and Chinese. / ABSTRACT (English Version) --- p.iii / ABSTRACT (Chinese Version) --- p.iv / ACKNOWLEDGEMENTS --- p.v / TABLE OF CONTENTS --- p.vi / LIST OF TABLES --- p.viii / LIST OF FIGURES --- p.xi / Chapter CHAPTER 1 --- INTRODUCTION / Chapter 1.1. --- Structure of Deoxyribonucleic acid (DNA) / Chapter 1.1.1. --- Configuration and Conformation of Deoxyribonucleic acid (DNA) --- p.1 / Chapter 1.1.2. --- Torsion Angle --- p.2 / Chapter 1.1.3. --- Base Pairing --- p.5 / Chapter 1.2. --- DNA Damage --- p.6 / Chapter 1.3. --- The Objective of this Project --- p.11 / Chapter CHAPTER 2 --- theory and Computational Details / Chapter 2.1. --- Computational Theory / Chapter 2.1.1. --- Density Functional Theory (DFT) --- p.12 / Chapter 2.1.2. --- Closed-shell and Open-shell Determinantal Wavefunctions --- p.13 / Chapter 2.1.3. --- Calculation Method --- p.13 / Chapter 2.1.4. --- Basis Set Details --- p.14 / Chapter 2.2. --- Ionization Potential and Electron Affinity --- p.15 / Chapter 2.3. --- Charge Distribution --- p.16 / Chapter 2.4. --- Molecular Orbital --- p.16 / Chapter 2.5. --- Computation Details in this Project / Chapter 2.5.1. --- Calculation Method --- p.17 / Chapter 2.5.2. --- Studied Model --- p.17 / Chapter CHPATER 3 --- Results and Discussion / Chapter 3.1. --- Neutral State / Chapter 3.1.1. --- Bond Length --- p.19 / Chapter 3.1.2. --- Torsion Angle of DNA backbone --- p.19 / Chapter 3.1.3. --- Sugar Ring Puckering Mode --- p.25 / Chapter 3.1.4. --- Natural Population Analysis (NAP) --- p.28 / Chapter 3.1.5. --- Molecular Orbitals --- p.31 / Chapter 3.2. --- Cationic State / Chapter 3.2.1. --- Ionization Potential --- p.33 / Chapter 3.2.2. --- Bond Length --- p.34 / Chapter 3.2.3. --- Backbone Torsion Angles --- p.38 / Chapter 3.2.4. --- Puckering Mode of Sugar Ring --- p.40 / Chapter 3.2.5. --- Charge Distribution --- p.43 / Chapter 3.2.6. --- Molecular Orbitals --- p.43 / Chapter 3.2.7. --- Summary --- p.47 / Chapter 3.3. --- Anionic State / Chapter 3.3.1. --- Ionization Potential --- p.51 / Chapter 3.3.2. --- Bond Lengths --- p.52 / Chapter 3.3.3. --- Torsion Angles of Backbone --- p.54 / Chapter 3.3.4. --- Sugar Ring Puckering Mode --- p.54 / Chapter 3.3.5. --- Charge Distribution --- p.58 / Chapter 3.3.6. --- Molecular Orbital --- p.63 / Chapter 3.3.7. --- Summary --- p.66 / Chapter CHAPTER 4 --- CONCLUSION AND FUTURE WORK / Chapter 4.1. --- Conclusion --- p.68 / Chapter 4.2. --- Future Work --- p.71 / REFERENCE --- p.73
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_325288 |
| Date | January 2005 |
| Contributors | Chan, Sze-ki., Chinese University of Hong Kong Graduate School. Division of Chemistry. |
| Source Sets | The Chinese University of Hong Kong |
| Language | English, Chinese |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, xii, 76 leaves : ill. ; 30 cm. |
| Rights | Use of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/) |
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