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 7 of 7 for “"Density functional theory (DFT) calculation"”.
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The Minus Approach to Redefine the Standard of Practice of Drinking Water Treatment: Philosophy and Case Studies on the Adsorption of Per- and Polyfluoroalkyl Substances onto Powder Activated Carbon and Membrane Surfaces
… improved PAC compared to its precursors. A density functional theory (DFT) calculation is performed to quantitatively evaluate the adsorption energies of PFAS onto a graphene skeleton containing different organic functional groups at differing concentrations in order to further validate …
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Studies of Solution Paramagnetic-Substrate Nuclear and Electron Intermolecular Interactions
… of water-soluble trimetallic nitride template functionalized endohedral metallofullerenes (TNT-fMF). The attitude and average distance of interaction for each TEMPO-substrate system was determined from comparing density functional theory (DFT) calculation results with experimental hyperfine …
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Surface acoustic wave techniques in laser pump-probe systems and its applications in studying mechanical properties of materials
… For quantitative analysis, I implement a general calculation scheme which can calculate SAW of layered structure with any number of layers of anisotropic material and SAW of structure with thin grating on surface. It can also be used to calculate various other acoustic modes such as Stoneley wave …
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Metal-organic nanowires
… biosensors based on in situ formed and functionalized gold-tetrathiafulvalene (Au-TTF) wires were developed using an integrated microfluidic system. Au-TTF microwires were formed and immobilized inside the microchip. Then, different surface modification protocols were applied to modify …
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Resonant Raman scattering in graphene
… we encounter the formulation of a rigorous theory of resonant Raman scattering in graphene, the calculation of the so-obtained Raman matrix element K2f,1o for the 2D Raman mode with the full inclusion of the matrix elements and a physically appealing bridge between theory and experiment by …
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Energetics Calculation of {10-12} Twin Nucleation and Growth in Magnesium and Alloys using Density Functional Theory and Atomistic Simulation
… unclear. In this work, we perform energetics calculation for {"10" "1" ̅"2" } twin nucleation and growth using molecular dynamics (MD) simulations and Density Functional Theory (DFT) calculation for Mg and its alloys. For MD simulations, the embedded atom method (EAM) potential and modified …
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Probing nano-scale atomic and electronic structures of iron-based superconductors
… high Tc that the Bardeen-Cooper-Schrieffer (BCS) theory of superconductivity has failed to predict. Furthermore, the iron-based high-Tc superconductors demonstrate intrinsic properties that are distinct from the cuprates, including a different pairing symmetry, coexistence of superconducting and …