Search
Now showing items 1-6 of 6
Structure Modeling and Property Calculations of Amorphous Materials
(2019-05-16)
The demand in discovery of novel materials for a seemingly infinite list of applications is growing year by year. Even though it’s not uncommon to find the application for the material after its discovery upon experimentally ...
LOCALIZED BANDS AND THEIR EFFECTS IN THE STRONGLY CORRELATED d AND f ELECTRON SYSTEMS: A FIRST PRINCIPLES STUDY
(2021-08-16)
Strongly correlated materials such as d and f-electron systems manifest a broad range of interesting phenomena such as metal-insulator transition, high temperature superconductivity, topologically insulating behavior etc. ...
Nitroalkane Oxidase Inspired NO-Transfer Agents, NO Sensors, and the Computational Design of Fluorescent Sensors
(2023-03-13)
**Please note that the full text is embargoed until 2/25/2025** ABSTRACT: Flavin adenine dinucleotide and flavin mononucleotide are co-enzymes with biologically relevant redox potentials. They are involved in many chemical ...
APPLICATION OF DFT-DERIVED RELATIONSHIPS BETWEEN CHEMICAL ENVIRONMENT AND ²⁹Si NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY TO DETERMINE STRUCTURE IN SILICON OXYCARBIDE CERAMICS
(2017-05-15)
Silicon oxycarbide (SiCO) is an amorphous ceramic material widely used in industrial applications, for its useful electronic and biologically-compatible properties.1-3 SiCO is resistant to crystallization, remaining amorphous ...
Computational materials chemistry: from polymer precursors to ceramics and high-pressure materials
(2022-08-17)
With advances in computing power, the field of computational chemistry has flourished. Using current computational resources, atomistic simulations of billion atoms and trillions of atoms have been performed. Computational ...
STRUCTURE AND PROPERTY CALCULATIONS OF AMORPHOUS CERAMICS AND GLASSES USING DENSITY FUNCTIONAL THEORY CALCULATIONS AND EMPIRICAL POTENTIAL MOLECULAR DYNAMIC SIMULATIONS
The work in this thesis involves modeling amorphous ceramics and glasses using the tools of DFT and classical MD. Systems investigated include: metal-silicate glasses (in particular HfO2- SiO2), composite coatings (comprising ...