Browsing Library by Subject "Computational"
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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 ... -
Studies Toward a Total Synthesis of the Pyrrole-Imidazole Alkaloid Palau'amine and Computationally Assisted Stereochemical Elucidation
(2024-01-02)**Please note that the full text is embargoed until 02/01/2026** This thesis documents progress toward a total synthesis of the marine natural product palau'amine, a stereochemically dense hexacyclic pyrrole-imidazole ...