Density Functional Theory (DFT) is a method for simulating molecules by approximating their electron densities, with various functionals available to model these systems. M11plus is one such functional, a range-separated hybrid meta functional that combines long-range non-local Hartree–Fock exchange with the non-local Rung 3.5 correlation, which has demonstrated effectiveness across a broad range of chemical databases. This work implements the M11plus functional into the PySCF open-source Python library and reparametrizes necessary fitting constants.

Silicon is a fundamental material in modern technology, with common applications including solar panels and numerous electronic devices. While high-purity silicon is necessary for these industries to ensure optimal electrical properties, biomedical applications such as drug delivery can tolerate alternative synthetic methods that prioritize sustainability and cost-effectiveness. This research focuses on developing an environmentally friendly approach to producing high-surface-area porous silicon using self-propagating high-temperature synthesis (SHS). This method utilizes silicon dioxide (SiO₂) as the silicon source, magnesium (Mg) as a reducing agent, and sodium chloride (NaCl) as a reaction moderator. The exothermic reaction between SiO₂ and Mg rapidly generates the heat necessary to facilitate silicon production, while NaCl helps regulate temperature, maintain porosity, and control grain growth. Unlike traditional silicon production processes that require high thermal energy input and costly purification steps, this SHS-based approach is designed to be scalable and accessible, particularly in resource-limited settings.
In a typical reaction, the Mg and SiO₂ reactants are exposed to a finite voltage (~12V) for a fixed amount of time (minutes) to initiate the reaction. After synthesis, the crude silicon product undergoes purification by dissolving the magnesium oxide (MgO) byproduct in hydrochloric acid, leaving behind high-purity silicon. This study aims to optimize reaction parameters (magnitude of voltage and duration) to maximize silicon yield and structural integrity while minimizing environmental impact. X-ray powder diffraction (XRD) is employed as the primary characterization technique to evaluate crystallinity and purity. The combination of a low-energy, cost-effective synthesis process and naturally derived raw materials positions this method as a promising green alternative for producing porous silicon. Its potential for drug delivery applications, particularly in developing regions with limited access to advanced manufacturing infrastructure, further underscores its significance in the field of biomaterials and sustainable materials science.

Reactive oxygen species (ROS) are byproducts of normal cellular metabolism. While essential in cell signaling and immune responses, unregulated or chronic levels of elevated ROS can cause oxidative stress. If this occurs in the brain, oxidative stress can lead to irreversible damage of macromolecular structures, including neuronal cell damage. Excessive ROS species are a hallmark of Alzheimer’s Disease (AD) and other neurodegenerative disorders. Superoxide dismutase (SOD) enzymes serve as a critical defense mechanism against ROS but have been found in lower concentrations in individuals with neurodegenerative disease. As a result, water-soluble small molecules that can mimic the SOD1 activity are of great interest to controlling diseases derived from oxidative stress. Herein, we present the SOD mimic activity for a library of copper tetra-aza macrocyclic small molecules and compare it to the most active congeners reported to date.

Texas is home to significant mining activity, both for oil and gas but also for other industrially useful materials. One such material is calcium carbonate. The chemical instrumentation course was contacted by a local mining company interested in analysis of soil samples from potential drilling locations, specifically determining calcium content and the presence of hydrocarbons. Over the course of the semester, the students in chemical instrumentation have analyzed four separate soil samples for both calcium content and various hydrocarbons using multiple instruments in the chemistry department including atomic absorption spectroscopy, infrared sprectroscopy, GCMS, thermogravimetric analysis, and NMR. We determined that calcium is present in the soil samples in concentrations up to 5% by mass, and that some hydrocarbons are present.

Photoelectrochemical (PEC) systems can be used to harness solar energy to drive sustainable oxidations reactions, such as those mediated by TEMPO ( 2,2,6,6-tetrameth-ylpiperidinyl-N-oxyl), a stable radical with applications in organic synthesis. This work focuses on preparing bismuth vanadate (BiVO4) films for multilayer electrodes (FTO|WO3-BiVO4-NiO) to enable PEC TEMPO oxidation studies. Double-layered BiVO4 films were fabricated on fluorine-doped tin oxide (FTO) substrates through dip-coating and a subsequent thermal treatment at 450°C. Various means of optimizing film performance and quality were explored, including precursor stoichiometry, dipping frequency, and drying conditions.

Our experiments demonstrate that the uniformity and quality of BiVO4 firms are greatly dependent on preparation parameters. Adjustments to the drying procedure, designed to slow solvent evaporation, resulted in improved uniformity as observed through UV-Vis spectroscopy and profilometry. Photoelectrochemical testing of select replicates under illumination confirmed photoactivity, with distinct differences between dark and light conditions. Further experimentation with cyclic voltammetry and chronoamperometry will explore the efficiency of these films in greater detail. This work establishes an effective approach for BiVO4 film preparation for future use in WO3-BiVO4-NiO multilayer electrodes for TEMPO oxidations studies and advancing solar-driven oxidation processes.