UC Merced

Rational design of molecules for chemical transformations and optoelectronic devices requires an understanding of excited state electronic transitions and the pathways connecting stable conformers on potential energy surfaces (PES). In this work, we demonstrate how computational methods like PES scans can be used to elucidate and design new reagents for chemical transformations. We also show how to use photophysical characterization of compounds, like charge transfer (CT), oscillator strengths, and absorption profiles can be used to design and chemically tune optical properties. We then show how Δ-SCF methods can be used to model CT states qualitatively using difference densities and quantitatively with CT distance metrics against methods like TD-DFT. Lastly, a new method for transition state (TS) optimization is developed and evaluated on complex topologies like the Müller-Brown and Schlegel surfaces.