Research Projects

Computational Development coupled with Bioinformatics Analysis
Dong’s research Group examines how bacteria affects human health and identifies microbes of interest and their associated biological pathways (e.g., enzyme producing toxins) from millions of DNA sequences, with specific focus areas including 1) urethral microbiome in adolescent males 2) lung microbiome and pulmonary inflammation/immunity in HIV Infection.

Thermal Therapies for Traumatic Brain Injury:  Modeling Heat Transfer in an Ischemic Brain
The Boetcher group is working with a team at the University of North Texas Health Science Center to investigate cooling treatments for brain injuries.

Gultathione Synthetase
The Cundari Group is working with researchers at the Texas Woman’s University in NIH-funded research on glutathione synthetase.  In addition to being the enzyme responsible for the body’s natural antioxidant – glutathione – glutathione synthetase is a member of an important family of enzymes, and has applications ranging from novel antibiotics to drought-resistant cotton. These C3B researchers are coupling modeling and simulation with experiment to identify the metabolism of this enzyme.

Carbon Dioxide
The Cundari, Wilson and Boetcher groups are engaged in a comprehensive study of the chemistry, physics and fluid dynamics of carbon dioxide. One research thrust focuses on the interaction of CO2 with proteins to develop improved sequestration and utilization strategies for this greenhouse gas.

Development of Benchmark ab initio Calculations
Jan Martin’s research explores the limits of ab initio methods in terms of accuracy and involves such issues as 1) basis set convergence and extrapolation to the 1-particle basis set limit, 2) correction for higher-order correlation effects, 3) effect of inner-shell correlation, 4) scalar relativistic effects, and 5) the study of rotational-vibrational anharmonicity (for spectroscopic properties).

Computational Modeling of Homogenous Catalysis: Methodology and Applications
Jan Martin applies den­sity func­tional tech­niques to elu­ci­date the mech­a­nism of cat­alytic
reac­tions, com­pare bar­rier heights of com­pet­ing reac­tion path­ways, char­ac­ter­ize
reac­tion inter­me­di­ates, com­pare rel­a­tive sta­bil­i­ties of var­i­ous pro­ducts, pre­dict spec­tra in order to facil­i­tate exper­i­men­tal iden­ti­fi­ca­tion, and oth­er­wise assist the exper­i­men­tal effort.

Electronic Structure Calculations
Borden’s group uses electronic structure calculations to interpret the results of experiments and to propose experimental tests of these interpretations.  Ab initio and DFT calculations are studied on many different types of molecules and reactive intermediates, including carbenes, nitrenes, carbocations, mono-, di-, and triradicals, radical anions and cations, silenes, silylenes, phosphenes and phosphinidenes.  Potential surfaces for the rearrangements of both reactive intermediates and stable molecules are computed and interpreted.