Materials Projects
Origin of Conductivity in Vanadate Glass
This project investigates electron transport in vanadate glass, where charge carriers move between mixed-valence vanadium centers. Cluster-based DFT is used identify the Marcus electron-transfer coordinate(s) and transition state(s), and transition state theory with tunneling corrections is applied to predict hopping rates and diffusion coefficients. The goal is to understand how atomic structure and lattice dynamics influence charge transport in redox active glasses.
Multiscale Modeling of Photocatalytic TiO2 Coatings on Amorphous SiO2 Glass
This project models the geometric and electronic structure of the photocatalytic TiO2|a-SiO2 interface using a multiscale MD/DFT workflow. A combination of classical interatomic potentials and first-principles calculations provides a flexible framework for studying complex glass-coating interfaces in technologically relevant optical systems.
Quasiharmonic Modeling of Thermal Expansion Effects in Thermoelectric and Organic Semiconductor Materials
This project uses first-principles quasiharmonic calculations to study how thermal expansion affects electronic structure, charge transport, and thermoelectric performance in crystalline materials. Temperature-dependent lattice parameters obtained from the quasiharmonic approximation are used to explicitly account for structural effects on transport properties. The work targets both inorganic thermoelectrics and organic molecular crystals and relies on CRYSTAL23 for periodic DFT, phonon, and QHA calculations.
Ink Degredation
This project investigates how ink degrades over time and under different environmental conditions. UV-Vis spectroscopy will be used to track changes in color concentration from paper samples, allowing comparisons across ink types, colors, and storage conditions. The goal is to develop a method for quantifying ink degradation, with potential applications in forensic authentication and timeline analysis.
Molecular Projects
Rational Design and Exploration of Imine-based Photoswitches
This project explores how imine-based photoswitches can be engineered to invert ground-state preference from E to Z for photopharmaceutical applications. Synthesis and theory are combined to identify structural features that enhance stability, responsiveness, and overall tunability in these emerging systems.
Computer-aided Photoswitchable Drug Design
This project uses computer-aided approaches to optimize photoswitchable drugs by maximizing the binding-affinity difference between E and Z isomers. Free energy perturbation (FEP) calculations, with classical force fields and QM/MM when needed, guide the design of on/off switches that make one isomer bioactive and the other bioinactive. The goal is to combine computational precision with practical synthetic strategies to accelerate rational photopharmaceutical design.
Triplet State Influence on Photoisomerization and Thermal Reversion
This project investigates how the lowest triplet state influences photoisomerization and thermal reversion in homonuclear and heteronuclear double-bond photoswitches (C=C, N=N, C=N, C=P, etc.). High-level electronic-structure methods and NA-TST (when relevant) are used to determine when triplet-mediated pathways compete with ground-state mechanisms across these systems.