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Full-Text Articles in Physical Sciences and Mathematics
The Exploration Of Small Molecules, Lanthanide Complexes, And Catalysis Using Electronic Structure Theory, Dynamics, And Machine Learning, Gavin Mccarver
The Exploration Of Small Molecules, Lanthanide Complexes, And Catalysis Using Electronic Structure Theory, Dynamics, And Machine Learning, Gavin Mccarver
Doctoral Dissertations
With the ever increasing availability of computational resources, more challenging chemical systems can be studied. Among these challenges are the rotational and vibrational spectra of diatomic molecules within spectroscopic accuracy, the environmental perturbations induced on a rotating water molecule, the prediction of free binding energies of lanthanide complexes using machine learning, and the study of catalytic mechanisms through a theoretical framework. High levels of electronic structure theory were combined with a rigorous treatment of either the anharmonic vibrational wave functions to study diatomic molecules or the rotational wave functions to study H2O-pH2 interactions. The former was initially …
Understanding The Influence Of Non-Covalent Interactions And Nanoparticle Geometries In Carbon Based Polymer Nanocomposites, Bradley Carroll Miller
Understanding The Influence Of Non-Covalent Interactions And Nanoparticle Geometries In Carbon Based Polymer Nanocomposites, Bradley Carroll Miller
Doctoral Dissertations
Low-loading polymer nanocomposites (PNC) are an area of great interest in polymer science. As nanoparticles (NP) are typically expensive in comparison to matrix materials; the low loading regime makes the most efficient use of materials, and represents the optimum for realizing cost effective, high-performance PNCs. However, formulating effective low-loading composites is not without challenges. In addition to the typical requirement of good dispersion for efficient translation of NP properties to the bulk, low-loading composites can sometimes exhibit anomalous (non-classical) dynamics, and unpredictable properties. It is within this context that this thesis aims to examine the effects of NP geometry and …