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.
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Showing 1 to 20 of 703 for “"first-principles"”.
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Towards first-principles electrochemistry
… complex ionic media, primarily focusing on the first-principles representation of catalytic electrodes under electrochemical conditions. The accurate electrostatic description of electrified metal-solution interfaces represents a persistent challenge for ab-initio simulations and an essential …
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Of First Principles & Organic Laws
<p>The First Principles and Organic Laws of the United States ought to be part of a daily discussion at every water cooler and every dinner table in the country. Instead, it is entirely possible there have been days, weeks, months—or even years—when neither term has been spoken anywhere in America. …
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First Principles of Line Drawings
… We bake these observations into a set of first principle objectives and train an image translation network to map 3D objects into line drawings. We also explore generation of new styles of line drawings through a novel style confusion loss which averages and combines elements from …
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First principles study of ternary skutterudites
… skutterudites as thermoelectric materials, first-principles calculations are performed on filled and unfilled CoSn1.S1.S5, CoSn1.5Se1.5, CoSn1.5Te1.5, CoGe1.5S1.5, CoGe1.5Se1.5, and CoGe1.5Te1.5. Alkaline-earth metal and Lanthanum are used as void fillers in this study. Transport properties, …
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Molecular-scale devices from first principles
… fundamental importance. In this thesis we employ first-principles calculations based on density-functional theory (DFT) to investigate fundamental properties of molecular-scale devices. We focus initially on the constituent components of these devices (polymers, metal surfaces, carbon nanotubes), …
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First-principles investigation of transport and magnetism
… novel properties. Density functional based first-principles methods provide us with the necessary tools to approximate the Schrödinger's equation for many-electron periodic solids. Starting from the atomic position of their constituent atoms, using one of the most accurate methods of …
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First Principles of Physio-Informatic Systems: Neurocosmology
<p>Physio-informatics is a new systems model for linking human physiologic systems to information systems in the most general way. Physio-informatics is used here to denote a systems based, physiologically robust reference architecture for designing and refining interactive human-computer interface …
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First-Principles Study of Metal -Ceramic Interfaces
Although we find significant differences in both the interfacial bonding and the inherent electronic structures of the bulk ceramics, our calculations reveal a trend in Wad with respect to the summed surface energies of the interfaced materials (sigmaAl + sigmaceramic). Specifically, we find that …
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First-Principles Study of Metal-Ceramic Interfaces
Submitted by Meng Tao (mengtao2@illinois.edu) on 2012-11-14T18:24:49Z No. of bitstreams: 1 Siegel_Donald.pdf: 7511521 bytes, checksum: 6f8fb323833d73f093cfa2ec9669d742 (MD5)
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Effective model Hamiltonian downfolded from first principles
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms
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First-Principles Studies of Complex Oxide Materials
This thesis uses first-principles methods to study complex oxide materials. The first part of the thesis deals with complex oxide materials that have applications as lithium-ion battery electrodes. In the second part, a new method for the calculation of vibrational properties of correlated …
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First-principles structure prediction of extreme nanowires
Low-dimensional systems are an important and intensely studied area of condensed matter physics. When a material is forced to adopt a low-dimensional structure, its behaviour is often dramatically different to that of the bulk phase. It is vital to predict the structures of low-dimensional systems …
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First principles design of coreless power transformers
… high frequency coreless power transformers from first principles via lumped equivalent circuit models. The procedure is applied to construct a design for 100W transformer with an S21 parameter value of .96. Using MATLAB and LTspice, simulation tools have been developed to produce accurate …
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Modeling of gas hydrates from first principles
… occupancies. The comparison showed that only the first-principles ab initio potential is able to physically characterize both the microscopic and macroscopic behaviors of methane hydrates.
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FIRST-PRINCIPLES SIMULATIONS OF SOLID STATE BATTERY MATERIALS
… to help understand temperature dependent phases. First principles molecular dynamics are performed on some of these materials to gain insight into the mechanisms for Li-ion diffusion, which is related to the Li-ion conductivity. The molecular dynamics simulations of these materials are also used …
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The QED beta-Function: A First Principles Derivation
… shift. Here the beta-function is derived from first principles. Starting with the formulation of quantum fields in Fock space we will discuss the formalism around free and interacting quantum field theories, ultimately discussing renormalization, QED, the QED beta-function and its implications.
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First principles calculations on ZnO non-equilibrium phase
… the BN phase and the equilibrium WZ phase, first principles approaches such as DFT, hybrid functional and the GW approximation have been studied and applied. The lattice constant has been obtained by performing full relaxation within the DFT approximation. With the DFT optimized structure, …
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First-principles studies of defects in colloidal nanocrystals
Solar energy is one of the few renewable, low-carbon sources with both the maturity and accessibility to meet the ever-increasing global demand for energy. There are also accounting for an increasing percentage of our energy output due to increased adoption in both industrial and residential areas. …
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