The UNT Chemistry Department is the home of one of the largest computational chemistry groups in the country. This growth has resulted in the formation of the Center for Advanced Scientific Computing and Modeling (CASCaM) in 2005, which encompasses faculty from multiple areas of science and engineering.

Faculty participants in computational chemistry research include:

• Dr. Paul Bagus: Dr. Bagus' research involves determining the origin of surface and interface materials properties and processes in terms of fundamental physical and chemical mechanisms. The research is based on the analysis of accurate abinitio wave functions, which are used to relate observed properties to the chemical bonding that leads to these properties.
• Dr. Wes Borden: The Borden group uses electronic structure calculations to understand and predict the reactions of organic and organometallic compounds, including the contributions of quantum mechanical tunneling to the reaction rates.
• Dr. Andrés Cisneros: Development and application of computational simulation methods to investigate a variety of chemical and biochemical systems including DNA repair enzymes and their relation to cancer, ionic liquids, and inorganic complexes.
• Dr. Tom Cundari: Development and application of high-accuracy methods for modeling of transition metals. Application of theory to the rational design of metal-based catalysts, sensors, optics and materials. Chemistry of the copper- and zinc-triads. Multiple bonding involving the transition metals and heavier main group elements.
• Dr. David Hrovat, Research Scientist: Electronic structure calculations are used to investigate structure, bonding, and reactivity in organic molecules and reactive intermediates (e.g. carbenes, nitrenes, diradicals), as well as inorganic and organometallic systems. These calculations are used to aid experimentalists in the interpretation of their results and to propose new experimental investigations.
• Dr. Paul Marshall: Fundamental details of bond formation and chemical kinetics are investigated using time-resolved laser spectroscopy and high-level ab initio computational chemistry. The results are combined to improve our understanding of atmospheric and combustion chemistry, and the properties of short-lived radicals and other transient species.
• Dr. Marty Schwartz: (A) Molecular Dynamics simulations of polymer composites (in collaboration with the U. S. Air Force), and (B) Quantum Mechanical modeling of bonding and thermochemistry (enthalpies of formation, bond dissociation enthalpies and pi bond energies) in substituted alkenes and silenes.
• Dr. Angela Wilson: Research in the Wilson group focuses on the development and understanding of computational chemistry methodology and the application of this methodology to examine interesting problems in a wide range of areas including materials science, transition metal chemistry, and environmental chemistry.