page last updated:
October 24, 2011
Department of Chemistry
644 Reiss Science
and O Streets NW
Lab: (202) 687-5959
|Lab web site
Dipl. Phys. 1971, University of Budapest
Ph.D. 1978, University of Budapest
C.Sc. 1978, Hungarian Academy of Sciences
Postdoctoral Fellow, University of Florida and Cornell University, 1979-1980
Senior Scientist, Central Research Institute for Chemistry, Budapest, 1980-1982
Postdoctoral Research Associate, Cornell University, 1982-1983
Visiting Professor, University of Vienna, Austria, 1990, 1997-98 University of Nantes, France
Department Chair, 2000-2002.
Camille and Henry Dreyfus Teacher-Scholar Award (1984)
||Physical Chemistry, Computational Chemistry, Quantum Chemistry, Energy Crisis, Ignatius Seminar (Energy Crisis), Advanced Theoretical Chemistry
Applied Quantum Chemistry of solid state and polymeric materials.
Our program focuses on understanding the structural, electronic and other properties on the basis of molecular orbital and crystal orbital calculations and on designing new materials with desirable physical properties. One group of such materials which we have interest in are synthetic metals: materials with metallic properties containing elements other than metallic ones. We consider structural and electronic properties together. We have established structure-property relationships for several classes of conducting polymers, including new ladder-type polymers with delocalized electrons. The terms ‘artificial muscle’ and ‘molecular actuator’ refer to molecules that can change their size upon stimuli such as electrochemical potential change. Actuation effects in polymers and nanotubes are interpreted in this research using molecular orbital calculations.
Interesting chemistry takes place inside the isolated restricted spaces of carbon nanotubes. We study the reactions of molecules inside nanotubes with each other and with the wall of the tube helping to understand the properties of unusual molecules on the one hand and tube functionalization on the other. We have a new interest in collaboration with experimentalists to explore silicon carbide derived nanoporous carbons, which offer opportunities for molecular storage. As electrode materials, these porous carbons display enormous capacitance and therefore are of interest for energy storage.
Accurate prediction of the vibrational spectra of polymers, including IR and Raman intensities offers unique opportunities to obtain structural information about conjugated polymers and other synthetic metals. New methodology, developed in our laboratory is used to predict vibrational spectra of polymers with high accuracy.
π-π stacking (pancake) interactions play key roles in various areas of chemistry. We have developed methodologies to accurately describe these interactions for π-π stacking radicals. We study how these interactions determine conducting pathways and observed magnetism. Some novel π-π stacking systems may lead to the discovery of novel molecular actuators.
“Is There a Lower Limit to the CC Bonding Distances in Neutral Radical π-Dimers? The Case of Phenalenyl Derivatives”,
Tian, Y.-H.; Kertesz, M. J. Am. Chem. Soc., 2010. 132, 10648-10649.
“Characterization of large vacancy clusters in diamond from a generational algorithm using tight binding density functional theory”, Slepetz, B.; Laszlo, I.; Gogotsi, Y.; Hyde-Volpe, D.; Kertesz, M. Phys. Chem. Chem. Phys. 2010, 12, 14017-14022.
“Intermolecular Covalent π-π Bonding Interaction Indicated by Bond Distances, Energy Bands, and Magnetism in Biphenalenyl Biradicaloid Molecular Crystal”
Huang, J.; Kertesz, M. J. Am. Chem. Soc. 2007, 129, 1634-1643.
“Theoretical Design of Low Band Gap Conjugated Polymers through Ladders with Acetylenic Crosspieces”
Shujiang Yang, Miklos Kertesz, Macromolecules 2007, 40, 6740-6747.
“Conjugated Polymers and Aromaticity”
Kertesz, M.; Choi, C.H.; Yang, S.J. Chemical Reviews, 2005 , 105(10), 3448 - 3481.