Computational Chemistry | Department of Chemistry

Computational Chemistry

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. AndrĂ©s 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 reactivity are investigated via ab initio computational chemistry, along with the thermochemistry and spectroscopy of short-lived species. The results are combined to improve our understanding of atmospheric and combustion chemistry, with an emphasis on green fuels and the mitigation of global warming.
  • Dr. Elizabeth Skellam: Modelling of biosynthetic enzymes from microorganisms and docking studies using potential substrates for the subsequent engineering of these enzymes to develop biocatalysts. Enzyme function and substrate scope are validated experimentally in vivo or in vitro.
  • Dr. Hao Yan: Dr. Yan's group seeks novel physical approaches to address fundamental questions in chemistry and materials science. We are particularly interested in elucidating structure-property relationships under extreme mechanical environments such as high hydrostatic pressure (HHP), and applying such knowledge to the design of functional systems with broad-range impacts in catalysis, energy conversion and quantum information science.

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