Areas of Expertise:
Theoretical: prediction of molecular and spectroscopic properties (UV, infrared, Raman and resonance Raman) of molecules with a special focus on transition and heavy metal compounds. Various applications of electronic structure calculations to enhance understanding of the structure and function of metals essential for life and the toxicity of heavy metals. His research interests and computational applications span areas of modern chemistry, biochemistry, geochemistry and environmental science.
"Quantum-Mechanical Study of Lead Coordination in Sulfur-Rich Proteins: Mode and Structure Recognition in UV Resonance Raman Spectra." Journal of Physical Chemistry A 116: 571-81. (Books and Publications: Peer Reviewed Article) 2012
Gurusamy Balakrishnan, Andrzej A. Jarzecki, Qiang Wu, Pawel M. Kozlowski, Daojing Wang and Thomas G. Spiro. "Mode Recognition in UV Resonance Raman Spectra of Imidazole: Histidine Monitoring in Proteins." Journal of Physical Chemistry B 116: 9387-95. (Books and Publications: Peer Reviewed Article) 2012
Harrington, James M., Dorothy L. Parker, John R. Bargar, Andrzej A. Jarzecki, Bradley M. Tebo, Garrison Sposito and Owen W. Duckworth. "Structural Dependence of Mn Complexation by Siderophores: Donor Group Dependence on Complex Stability and Reactivity." Geochimica et Cosmochimica Acta 88: 106-19. (Books and Publications: Peer Reviewed Article) 2012
Harrington, James M., John R. Bargar, Andrzej A. Jarzecki, James G. Roberts, Leslie A. Sombers and Owen W. Duckworth. "Trace Metal Complexation by the Triscatecholate Siderophore Protochelin: Structure and Stability." Biometals 25: 393-412. (Books and Publications: Peer Reviewed Article) 2012