Computational Chemistry

Computational Chemistry LogoThe long-term focus of the Computational Chemistry (CompChem) research focus area is developing capacity for the modeling and simulation of nanoscale chemistry. Our research in computational modeling accompanied by experimental synthesis and characterization enables us to develop, calibrate and refine new models, methods and simulation tools as well as to validate novel applications of existing modeling and simulation software to nanoscale chemistry. The areas of focus are nanoscale materials chemistry and nanoscale biochemical interactions.

Our integrated computational and experimental approach is illustrated in the diagram below. We are using established modeling and simulation techniques to study nanomaterials and nanoscale biochemistry. As shortcomings in methods are identified, we are developing new models and methods for nanoscale chemistry. Experimental validation of the models through synthesis and characterization provides feedback for model and method refinement.

Research in nanoscale materials chemistry encompasses the production, manipulation, application, and evaluation of nanomaterials based on their properties at the atomic scale. The CompChem group is establishing niche expertise, enabling us to make significant contributions in:

  1. Engineering metallic nanoclusters,
  2. Characterizing a unique nanomaterial produced in Mississippi, and
  3. Evaluating nanotoxicity.

Research on metallic nanoclusters has implications for delivery of large therapeutic payloads and optical sensing of chemical and biological agents. To address concerns that widespread production and utilization of nanomaterials is rapidly overtaking efforts to evaluate their toxicity to humans and the environment, we are extending research initiated in our previous RII to develop computational methods to screen and evaluate nanomaterial toxicity.

CompChem researchers are also modeling nanoscale biochemical interactions. Research ranges from highly accurate quantum mechanical calculations on individual molecules to coarse-grained simulations of large assemblies of molecules. 

Computational Chemistry