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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 …
Computational Studies Of Small Molecule Activation In Catylsis And Green Chemistry, Alexa N. Griffith Ms.
Computational Studies Of Small Molecule Activation In Catylsis And Green Chemistry, Alexa N. Griffith Ms.
Chancellor’s Honors Program Projects
No abstract provided.