Current Research

My research interest covers three highly interdisciplinary fields of chemistry: bioinorganic structure and reactivity, computational method development, and physical organometallic chemistry and catalysis. A key aspect of my research philosophy is the close correlation of experiment and theory. I use spectroscopic techniques (mainly near-edge X-ray absorption spectroscopy (XAS) and Extended X-ray Absorption Fine Structure (EXAFS) to directly probe electronic and geometric structures of inorganic and bioinorganic systems. These XAS measurements are carried out at the beamlines of Stanford Synchrotron Radiation Laboratory, Menlo Park, CA and Advanced Light Source, Berkeley, CA. In addition, I employ a broad range of computational chemical methods, including forcefields, semi-empirical Hamiltonians, ab initio molecular orbital and density functional calculations to support and interpret experimental findings.

Recent Publications

Harris T.V., Szilagyi R.K., McFarlane Holman K.L.:
Electronic Structural Investigations of Ru-containing Compounds and Anticancer Prodrugs
Journal of Biological Inorganic Chemistry, 2009, 14(6), 891-898      read it now ...

Pandey A.S., Harris T.V., Giles L.J., Peters J.W., Szilagyi R.K.:
Dithiomethylether as a Ligand in the Hydrogenase H-Cluster
Journal of the American Chemical Society, 2008, 130(13), 4533-4540      read it now ...

Schenk G., Peralta R.A., Batista S.C., Bortoluzzi A.J., Szpoganicz B., Dick A., Herrald P., Hanson G.R., Szilagyi R.K., Riley M.J., Gahan L.R., Neves, A.:
Probing the role of the divalent metal ion in uteroferrin using metal ion replacement and a comparison to isostructural biomimetics
Journal of Biological Inorganic Chemistry, 2008, 13(1), 139-155

Sarma R., Mulder D.W., Brecht E., Szilagyi R.K., Seefeldt L.C., Tsuruta H., Peters J.W.:
Probing the MgATP-Bound Conformation of the Nitrogenase Fe Protein by Solution Small-Angle X-ray Scattering
Biochemistry, 2007, 46(49), 14058-14066

Rokhsana D., Dooley D.M., Szilagyi R.K.:
Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures
Journal of Biological Inorganic Chemistry, 2008, 13(3), 371-383      read it now ...