Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 20 of 78 for “"structure theory"”.
-
Structure theory of finite conformal algebras
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Mathematics, 1998.
-
Advanced electronic structure theory: from molecules to crystals
In dieser Dissertation werden ab initio Theorien zur Beschreibung der Zustände von perfekten halbleitenden und nichtleitenden Kristallen, unter Berücksichtigung elektronischer Korrelationen, abgeleitet und angewandt. Als Ausgangsbasis dient hierzu die Hartree-Fock Approximation in Verbindung mit …
-
Modern Electronic Structure Theory using Tensor Product States
… product states which exploits local molecular structure to significantly reduce the number of SCI variables. We demonstrate the potential of this method, called tensor product selected configuration interaction (TPSCI), using a few model Hamiltonians and molecular examples. These numerical …
-
Robust learning with low-dimensional structure: theory,algorithms and applications
… we study the robust learning of low-dimensional structures when there are uncertainties in the data. In particular, we consider two structures that are common in real problems: ?low-rank subspace model? that underlies matrix completion and Robust PCA, and ?union-of-subspace model? that arises in …
-
Characterizing Non-Covalent Interactions And Peptide Bond Formation With Electronic Structure Theory
… subatomic particles. The advancement of quantum theory and computer technology has driven quantum mechanical analyses toward routine in the chemist's laboratory. Chapter 1 briefly outlines some comfailures of classical mechanics from a historical standpoint. Chapter 2 provides a mathematical …
-
Extending the predictive power and scope of electronic structure theory and quantum transport
… wrote his first article on Density Functional Theory, he could never have predicted its eventual impact on computational materials science. Almost 50 years after his original article, the field has seen tremendous improvement both in computer hardware and in software algorithms, and the …
-
Applications Of Electronic Structure Theory To Problems In Unimolecular Dissociation And Inorganic And Biochemical Systems
… has been investigated using density functional theory and coupled cluster methods. Ab initio classical trajectory calculations have been carried out to obtain a better model of the molecular dynamics. The molecular dynamics simulations yield a branching ratio of ca 80% for the H2 elimination …
-
Capital structure theory and flotation costs: an empirical analysis of utility debt and equity decisions
This research investigates which theory -- an optimal, irrelevance, or modified pecking order -- best explains a firm's capital structure. A sample of 457 debt and equity utility offerings made from 1973-1982 is used in logit regression analysis to test the predictions of the different theories and …
-
Applications of electronic structure theory to problems in strong-field chemistry, inorganic chemistry, and nanomaterial systems
… research performed on applications of electronic structure theory to various fields of chemistry and is divided into eight chapters. Chapters 2 through 4 describe a series of related works which explore applications of excited state electronic structure methods to problems in strong field …
-
Industrial revenue bonds: tests of capital structure theory and segmentation of the tax-exempt bond market
… shields, a proxy for an interior optimal capital structure, or the risk of the issue. It is consistent, however, with the argument that lRBs provide a subsidy to issuing firms. Miller's [1977] equilibrium model predicts that the tax rate of the marginal buyer of debt will be equal to the corporate …
-
Towards Efficient and Scalable Electronic Structure Methods for the Treatment of Relativistic Effects and Molecular Response
In the context of electronic structure theory, formal theoretical development must be accompanied by efficient and scalable computer implementation in order to study molecular systems at experimentally relevant scales. Thus, this work outlines several advances in the development of efficient and …
-
Do Muslims make the difference: explaining variation on mosque building policies in Western Europe
… are proposed and tested: resources mobilization theory and opportunity structure theory.
-
Simple Lie algebras and their classification
… of simple Lie algebras. We start with some basic structure theory given in Chapter 2. Thereafter in Chapters 3 to 5 we give the complete classification over a field of characteristic zero. In Chapter 6 we discuss the notion ofChevalley basis which is important for the definition of classical Lie …
-
Development of polarizable force fields for proteins
… based on classical mechanics, electronic structure theory and the combined quantum mechanical molecular mechanical method. In the first model, the classical force field is augmented with the explicit polarization energy term yielding a polarizable intermolecular potential function (PIPF). …
-
Theoretical Studies on the ultrafast photodissociation of molecules
… ratio. A detailed investigation of electronic structure theory methods forms a large part of this research. We apply it to the FNO molecule, a system in which there is coupling amongst the states giving rise to certain topological features on the first excited state. These features are both …
-
An examination of the price reaction to the announcement of bond issues by Johannesburg Stock Exchange listed companies on the Bond Exchange of South Africa
… within the context of contemporary capital structure theory.
-
Electrical properties of metal semiconductor contacts - metals on MoS2: a case study
… the bulk and monolayer, based on band gap structure theory, are presented. Utilizing the data obtained in the literature, the influence of temperature on the electrical properties of monolayer molybdenum disulfide are analyzed. In particular, the electrical properties of metals on MoS2 such …
-
Theoretical investigation of solar energy conversion and water oxidation catalysis
… energy economy. In this work, I apply electronic structure theory and molecular dynamics simulation methods to understand some of the detailed mechanisms behind solar energy conversion and water oxidation catalysis. I will present a detailed atomistic picture of charge separation processes at a …
-
The Persistent Involvement of Chinese Migrants in Small-Scale Mining in Rural Ghana: Role of the “Men” and the “Boys”
… actors and Chinese miners. Drawing on Agency and Structure Theory and Political Ecology Theory, the study argues that economic motivations, regulatory gaps, socio-political networks, advanced technique and machinery sustain Chinese involvement in Ghana’s SSM. The patronage system involving “Boys” …
-
On the Nature of Weak Intermolecular Forces: a First Principles Approach to Hydrogen Bonding and Pi-Type Interactions
… discussion of science, the development of atomic theory and computational chemistry. Electronic structure theory is more extensively reviein Chapter 2. Hydrogen bonding and dispersion forces are defined in Chapter 3, and the procedures used to computationally study these type interactions are …
Page 1 of 4