Department of Chemistry and Biochemistry


Computational/Theoretical Chemistry is a branch of chemistry that uses computer simulation to assist in solving complex chemical problems.


Steven Mansoorabadi

J. Milton Harris Associate Professor

PhD University of Wisconsin-Madison (2006)
Disciplines: biochemistry, bioinorganic, bioorganic, biophysical, catalysis, computational/theoretical, energy, environmental, medicinal

Our laboratory utilizes a combination of bioinformatic, biochemical, and biophysical approaches to identify and characterize novel biosynthetic pathways, secondary metabolites, and biocatalysts. The systems under study are chosen for both their biological importance and their potential for employing unusual enzyme chemistry. Current projects are focused on tetrapyrroles (the pigments of life), and their applications in medical, environmental, and energy research. One example, depicted here, involves mechanistic and biosynthetic studies of dinoflagellate bioluminescence and may lead to the development of cellular imaging agents and algicides for the remediation of coastal seawaters.

Evangelos Miliordos

James E. Land Assistant Professor

PhD National and Kapodistrian University of Athens (2010)
Disciplines: physical, computational/theoretical, energy

Our group applies high-level electronic structure calculations to study small transition metal compounds and their reactions with representative molecules for the activation of chemical bonds, such as C-H, O-H, N2, and CO2. These reactions are important in environmental chemistry and industry. Our goal is to understand the role of metal identity and ligands on the activity of molecular catalysts. We also study molecular systems containing solvated electrons (solvated electron precursors), which can lead to the discovery of novel materials (liquid metals) and aid their experimental characterization.

Vincent Ortiz

Ruth W. Molette Professor

PhD University of Florida (1981)
Disciplines: physical, computational/theoretical

Electron propagator theory: a) provides a systematic framework for development of ab initio methods that efficiently and accurately predict molecular spectra and properties; b) avoids evaluation of complicated electronic density functionals or state-functions; c) yields orbital concepts that are easily incorporated into qualitative chemical reasoning. Applications to negative ions with unusual chemical bonding, e.g. double-Rydberg, multipole-bound, nucleotide, fulleride,  -conjugated, super-halide and hydrated anions, expand the horizons of structure and bonding concepts in all branches of chemistry.

Konrad Patkowski

S.D. and Karen H. Worley Professor

PhD University of Warsaw (2004)
Disciplines: physical, computational/theoretical, energy

Our group studies weak intermolecular interactions using accurate techniques of ab initio computational chemistry. We strive to provide improved descriptions of weakly bound complexes of spectroscopic and astrophysical relevance and a quantitative picture of small molecule adsorption on carbon nanotubes and within metal organic frameworks. Our method development work focuses on extending the capabilities of symmetry-adapted perturbation theory (SAPT) and improving the performance of dispersion-corrected density functional theory (DFT) across the entire potential energy surface.