Fong Ching-yee. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2002. / Includes bibliographical references (leaves 72-76). / Abstracts in English and Chinese. / ABSTRACT (English Version) --- p.iii / ABSTRACT (Chinese Version) --- p.v / ACKNOWLEGEMENT --- p.vi / TABLE OF CONTENTS --- p.vii / LIST OF TABLES --- p.ix / LIST OF FIGURES --- p.xi / LIST OF APPENDICES --- p.xiii / Chapter CHAPTER ONE --- Introduction / Chapter 1.1 --- Importance and Recent Development in Metalloporphyrin --- p.1 / Chapter 1.2 --- Structure of Metalloporphyrin --- p.2 / Chapter 1.3 --- General Properties of Metalloporphyrin --- p.4 / Chapter 1.4 --- Linkage Patterns of Metalloporphyrin Polymers --- p.7 / Chapter 1.5 --- Reasons for Studying Co-Por-Au Polymer --- p.10 / Chapter CHAPTER TWO --- Cobalt Porphyrin Gold (Co-Por-Au) Polymer Model / Chapter 2.1 --- Synthetic Scheme --- p.13 / Chapter 2.2 --- Experimental Results and Related Properties --- p.14 / Chapter 2.3 --- The Structure of Co-Por-Au Polymer --- p.18 / Chapter CHAPTER THREE --- Structure Characterization of Co-Por-Au Polymer by DFT Method / Chapter 3.1 --- Quantum Chemical Calculations --- p.21 / Chapter 3.2 --- Density Functional Theory --- p.22 / Chapter 3.3 --- Computational Details --- p.24 / Chapter 3.4 --- Justification for using Gaussian 98 and VASP --- p.27 / Chapter 3.5 --- Results and Discussions --- p.30 / Chapter 3.5.1 --- Monomers of TPHP and TPCNP --- p.30 / Chapter 3.5.1.1 --- The Geometry of the Monomer Structures of TPhP and TPCNP --- p.30 / Chapter 3.5.1.2 --- The Axial Coordination Mode of Monomer in TPhP and TPCNP --- p.34 / Chapter 3.5.1.3 --- Comparison between Hybrid DFT and Pure DFT method --- p.38 / Chapter 3.5.1.4 --- Comparison with Other Porphyrin System --- p.40 / Chapter 3.5.1.5 --- Summary --- p.43 / Chapter 3.5.2 --- Polymers of TPhP and TPcnP --- p.44 / Chapter 3.5.2.1 --- (μ-pyrazine)(octaethylporphyrinato)iron(II) {[Fe(OEP)pyz]}n --- p.44 / Chapter 3.5.2.2 --- Energetic Comparison of TPHP and TPCNP with Different Axial Coordination Modes --- p.46 / Chapter 3.5.2.3 --- Geometry of the Repeating Units in the Polymer of TPhP and TPCNP --- p.48 / Chapter 3.5.2.4 --- Comparison with Other Porphyrin System --- p.52 / Chapter 3.5.2.5 --- The Electronic Structures of TPHP and TPCNP --- p.55 / Chapter 3.5.2.6 --- Summary --- p.58 / Chapter CHAPTER FOUR --- Conclusion --- p.59 / APPENDIX I-III --- p.61 / REFERENCES --- p.72

Ma Nap Tak. / Thesis submitted in: December 2004. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references (leaves 109-114). / Abstracts in English and Chinese. / ABSTRACT (ENGLISH) --- p.iii / ABSTRACT (CHINESE) --- p.iv / ACKNOWLEDGMENTS --- p.v / ABBREVIATION --- p.vi / TABLE OF CONTENTS --- p.vii / LIST OF FIGURES --- p.x / LIST OF TABLES AND GRAPHS --- p.xii / Chapter CHAPTER 1 --- Introduction and Background --- p.1 / Chapter 1.1 --- Introduction --- p.1 / Chapter 1.2 --- Hydrogen bonds (H-bonds) in DNA --- p.2 / Chapter 1.2.1 --- Experimental Evidences of Hydrogen Bonding --- p.3 / Chapter 1.3 --- Three-centered hydrogen bond (TCHB) --- p.4 / Chapter 1.3.1 --- Definition of Three-centered hydrogen bond (TCHB) --- p.5 / Chapter 1.3.2 --- Significance of Three-centered hydrogen bond (TCHB) --- p.6 / Chapter 1.3.3 --- Characterization of Three-centered hydrogen bond (TCHB) --- p.7 / Chapter 1.3.4 --- Classification of Three-centered hydrogen bond (TCHB) --- p.7 / Chapter 1.4 --- Charge transfer in DNA --- p.9 / Chapter 1.4.1 --- Theory of DNA charge transfer --- p.9 / Chapter 1.4.2 --- Short and long range hole transfer in DNA --- p.10 / Chapter 1.4.3 --- Electron transfer in DNA --- p.12 / Chapter 1.4.4 --- Summary of DNA charge transfer --- p.12 / Chapter 1.5 --- Thesis Scope --- p.13 / Chapter CHAPTER 2 --- Theory and methodology --- p.16 / Chapter 2.1 --- Introduction --- p.16 / Chapter 2.2 --- Theory --- p.17 / Chapter 2.2.1 --- Density Functional Theory (DFT) --- p.17 / Chapter 2.2.2 --- Basis set selection --- p.18 / Chapter 2.2.3 --- Natural Bond Orbital (NBO) --- p.19 / Chapter 2.2.3.1 --- Natural Population Analysis (NPA) --- p.20 / Chapter 2.2.3.2 --- E(2) --- p.20 / Chapter 2.2.3.2 --- bond index --- p.21 / Chapter 2.2.4 --- spin-spin coupling constants --- p.22 / Chapter 2.2.5 --- Molecular Orbital (MO) --- p.23 / Chapter 2.3 --- Methodology --- p.24 / Chapter 2.3.1 --- Test calculation for TCHBs by NBO --- p.24 / Chapter 2.3.2 --- Geometry Optimization --- p.24 / Chapter 2.3.3 --- NBO analysis --- p.25 / Chapter 2.3.4 --- J-coupling constants (lhJnx) and MO calculations --- p.26 / Chapter 2.4 --- Summary --- p.26 / Chapter CHAPTER 3 --- Results and Discussion --- Hydrogen bonding in DNA --- p.27 / Chapter 3.1 --- Introduction --- p.27 / Chapter 3.2 --- Method for extracting DNA dimer models --- p.27 / Chapter 3.3 --- Computed results of Inter H-bonds of the ten dimer models --- p.33 / Chapter 3.3.1 --- Geometric parameters --- p.33 / Chapter 3.3.2 --- Natural Bond Orbital (NBO) Analysis --- p.36 / Chapter 3.3.2.1 --- E(2) and Wiberg Bond index --- p.36 / Chapter 3.3.2.2 --- The relationship of E(2) and bond distance --- p.40 / Chapter 3.3.2.3 --- The relationship of E(2) and bond angle --- p.42 / Chapter 3.3.2.4 --- The relationship of E(2) and bond index --- p.44 / Chapter 3.3.3 --- Spin-Spin Coupling Constants of inter-H bonds --- p.46 / Chapter 3.3.3.1 --- The relationship of spin-spin coupling constant and distance --- p.49 / Chapter 3.3.3.2 --- The relationship of spin-spin coupling constant and bond angle --- p.50 / Chapter 3.3.3.3 --- The relationship of spin-spin coupling constant and E(2) energy --- p.52 / Chapter 3.4 --- Experimental Characterization of Three-centered H-bonds --- p.54 / Chapter 3.5 --- Theoretical Characterization of Three-centered H-bonds --- p.55 / Chapter 3.5.1 --- Geometry properties (360°C Rule) --- p.55 / Chapter 3.5.2 --- NMR properties (Spin-Spin Coupling Constants) --- p.55 / Chapter 3.5.3 --- NBO properties (E(2) and Wiberg bond index) --- p.56 / Chapter 3.6 --- Computed results of Three-centered hydrogen bonds (TCHBs) of the ten dimer models --- p.56 / Chapter 3.6.1 --- Natural Bond Orbital (NBO) Analysis --- p.56 / Chapter 3.6.1.1 --- Determination of TCHBs in the ten dimer models --- p.56 / Chapter 3.6.1.2 --- Analysis of TCHB interactions (E(2) and bond index) --- p.62 / Chapter 3.6.1.3 --- The relationship between E(2) and bond distance of TCHBs --- p.63 / Chapter 3.6.1.4 --- The relationship between E(2) and bond angle of TCHBs --- p.65 / Chapter 3.6.2 --- Spin-Spin Coupling Constants of TCHBs --- p.66 / Chapter 3.6.2.1 --- The relationship between spin-spin coupling constant and bond distance of TCHBs --- p.68 / Chapter 3.6.2.2 --- The relationship between spin-spin coupling constant and E(2) energy of TCHBs --- p.69 / Chapter 3.6.3 --- Geometry of TCHBs --- p.71 / Chapter 3.7 --- Summary --- p.72 / Chapter CHAPTER 4 --- Results and Discussion --- Charge location and charge transfer in DNA --- p.77 / Chapter 4.1 --- Introduction --- p.77 / Chapter 4.2 --- Method --- p.78 / Chapter 4.3 --- Computed results of the charge location of the trimer models --- p.81 / Chapter 4.3.1 --- Location of excess positive charge --- p.81 / Chapter 4.3.2 --- Location of excess negative charge --- p.90 / Chapter 4.4 --- Role of TCHBs in charge transfer --- p.95 / Chapter 4.4.1 --- Introduction --- p.95 / Chapter 4.4.2 --- "Analysis of G1G2C3, C3A4A5 and A8A9C10 trimers" --- p.96 / Chapter 4.4.3 --- Analysis of A7A8A9 and A8A9C10 trimers --- p.103 / Chapter 4.5 --- Summary --- p.105 / Chapter CHAPTER 5 --- Concluding Remarks --- p.107 / REFERENCES / APPENDIX

Thesis (Ph. D.)--University of Missouri-Columbia, 2007. / The entire dissertation/thesis text is included in the research.pdf file; the official abstract appears in the short.pdf file (which also appears in the research.pdf); a non-technical general description, or public abstract, appears in the public.pdf file. Title from title screen of research.pdf file (viewed on December 17, 2007) Vita. Includes bibliographical references.

Thesis (Ph. D.)--University of Washington, 2002. / Vita. Includes bibliographical references (p. 242-256).

The present work is mostly focused on theoretical study of multiferroics and magnetic semiconductors within the framework of density functional theory (DFT). We studied Bi₂NiMnO₆ which was recently synthesized as a heavily distorted double perovskite with four formula units in a monoclinic unit cell. The calculated GGA and GGA+U magnetizations per formula unit were 4.92 and 4.99 [mu]B and the calculated ferroelectric polarizations were 16.83 and 16.63 [mu]C cm⁻². We also present the results of completely relaxed electronic structure calculations for multiferroic LaMnO₃/BaTiO₃ structure which was built by joining a slab of magnetic LaMnO₃ with a slab of ferroelectric BaTiO₃. The study of Mn doped GeTe, which is a diluted magnetic semiconductor (DMS), shows the net magnetization as a function of doping and holes concentration. In addition, we present a study of ferroelectric GeTe as a function of applied pressure and the interesting properties exhibited by Si(001)/Si(110) junction which was experimentally built using hybrid orientation technology (HOT).

No description available.

The ability to model ground-state properties in density function theory (DFT) is a ected by the theoretical treatment of the electrons and the numerical approach to the theory. The electron-electron interaction energy is approximated by exchange- correlation (XC) functionals which are functions of the electron density. Popular functionals include the localized density approximation (LDA) or one of many gen- eralized gradient approximations (GGA). The numerical approaches used are the core-electron approximating pseudopotential (PsP) or the more accurate all-electron (AE) method. We test whether PsP calculations for some new GGA's can accurately reproduce AE values for cohesive energy, lattice constant, and bulk modulus for six- teen solids. We compare our PsP results to AE results for several XC functionals and gauge the quality of functionals by comparison to experiment. This allows us to determine which errors are caused by functionals and which are caused by PsP's.

Thesis (Ph. D.)--University of Washington, 2007. / Vita. Includes bibliographical references (p. 98-106).

Thesis (Ph. D.)--University of Texas at Austin, 2007. / Vita. Includes bibliographical references.

Thesis (Ph. D.)--Oregon State University, 2008. / Printout. Includes bibliographical references (leaves 162-163). Also available on the World Wide Web.