Current Research Interests

Phosphorescent OLEDs

Organic light emitting diodes (OLEDs) are transition metal-based (TM) complexes that, when supplied with an electrical current, emit vivid colors via phosphorescence. OLEDs are currently the market leader in consumer display devices.

One remaining issue is the short lifetime of blue TM-based OLED emitters which is an industrial backbreaker. However, our study seeks to provide the OLED community with insight into possible failure pathways by modeling TM complexes that emit in the blue range.

First, we must be certain the method we use provides accurate results if we want to try and develop novel TM-based OLED emitters. Having already developed an extremely accurate method for Gaussian calculations, we now seek to employ a new program, ReSpect, to analyze color and radiative lifetime at the 2-component level. The focus of this work will be making systematic changes to the method (functional, basis set, etc.) to see how physical properties vary with different methods. This work is expected to set us up for the prediction of novel complexes that are expected to exhibit longer lifetimes and deep blue colors.

This project is in collaboration with Dr. Repisky (UiT) and Dr. Autschback (U. Buffalo).

Project members: Logan LaBarre and Tucker Provost.

Highest occupied molecular orbital for a platinum based OLED complex.

light emission process by molecules including fluorescence and phosphorescence.

Cannabinoid Binding

The use of cannabinoids as anti-inflammatory drug and other potential biomedical applications will highly depend on knowing its mode of action, which is linked to how it binds to proteins. Our research project explores immune system related proteins and their interactions with THC and CBD through computational modeling within the DFT framework.

Different size models of cannabinoid-NLRP3 interactions and binding energies will be analyzed to determine the model that is both accurate and least costly (in terms of computational time). By understanding the key factors such as energy and geometry of binding to different regions of NLRP3, we will begin to understand the role cannabinoids play in mammalian cell inflammation.

This study is unique as only cannabinoid receptors have been studied in the literature to date.

Project members: Shaniel Fox and Clayton Robertson.

Electron density plot of the protein biding site.

Computational model of THC docking to a protein.

Catalysis

Employment of novel catalysts to reduce the energetic pathways for the synthesis of important chemicals can aid in reducing energy, cost, manpower, and time for reactions, allowing for faster time to market, cheaper alternatives, and more bio-friendly materials. This is the very heart of green chemistry as applied to industrial scale synthesis reactions. Understanding the electronic and steric effects of different catalyst designs will help determine the key roles ligands have in particular reactions and lead to more rational catalyst design.

Collaborations with local departmental and global researchers will focus on cutting edge reactions of industrial important compounds. These targets include material precursors and small molecules used in drug synthesis and delivery.

In a similar light, conversion of carbon dioxide is an area of interest and extreme importance. Recent research in the literature has also focused on base metal complexes for a cheaper alternative for the transformation of CO2. Investigations in my group will continue along the pathway of conversion by base metal complexes and will also include materials like metal-organic frameworks (MOFs) and doped graphene for the uptake and conversion of CO2 to methanol.

Reaction pathway for hydrogenation of a small organic molecule by a cobalt catalyst. Three pathways show competing mechanisms. The black pathway is the lowest energy pathway. Image is taken directly from my data.

Cobalt catalyst used for the hydrogenation of small organic molecules.