Miklos Kertesz Ph.D.
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, such as derivatives of polyacetylenes, poly-p-phenylenes, polythiophenes and new ladder-type polymers with delocalized electrons. Actuation effects of polymers and nanotubes are interpreted using accurate 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.
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.
- stacking interactions play key roles in various areas of chemistry. We have developed methodologies to accurately describe these interactions for - stacking radicals and tested these against observed structural and magnetic properties. We have an ongoing program where these interactions determine conducting pathways and complex magnetism. Some novel p-p stacking systems may eventually lead to the discovery of novel molecular actuators.
EducationDipl. Phys. 1971, University of Budapest; Ph.D. 1978, University of Budapest; C.Sc. 1978, Hungarian Academy of Sciences
Important Articles"One-dimensional metallic conducting pathway of cyclohexyl-substituted spiro-biphenalenyl neutral radical molecular crystal"
Huang, J.S. ; Kertesz, M. J. Am. Chem. Soc. 2006, 128, 1418-1419.
"Stepwise Cope Rearrangement of Cyclo-Biphenalenyl via an Unusual Multicenter Covalent pi-Bonded Intermediate "
Huang, J.S.; Kertesz, M. J. Am. Chem. Soc. 2006 128 , 7277-7286.
“Conjugated Polymers and Aromaticity”
Kertesz, M.; Choi, C.H.; Yang, S.J. Chemical Reviews, 2005 , 105(10), 3448 - 3481.
"Bandgap Calculations for Conjugated Polymers"
Yang, S.; Olishevski, P.; Kertesz, M. Synth Met.2004, 141, 171–177.
"Carbon Nanotube Actuators"
Baughman, R.H; Cui, C.X.; Zakhidov, A.A.; Iqbal, Z.; Barisci, J.N.; Spinks, G.M.; Wallace, G.G.; Mazzoldi, A.; De Rossi, D.; Rinzler,
A.G.; Jaschinski, O.; Roth, S. ; Kertesz, M. Science 1999, 284, 1340-1344.
By this Researcher