Homepage of Zsolt Szekeres






Please do not hesitate to request reprints.


*         Zs. Szekeres, P. G. Mezey, P. R. Surján
Diagonalization-free initial guess to SCF calculations for large molecules
(Chem. Phys. Lett., 2006, in press)

*         F.B. Beleznay, Zs. Szekeres, F. Bogár and J. Ladik
The effect of breathing vibration on the charge carrier mobility of a guanine-cytosine base pair stack (Chem. Phys. Lett., 2006, in press)

*         J. J. Ladik, Zs. Szekeres
A study on chirality in biomolecules: the effect of exchange of L amino acids to D ones in Sso7d ribonuclease (J. Mol. Model., 2006, 12,462)

*         F. B. Beleznay, F. Bogar, Zs. Szekeres, J. Ladik
Calculation of the charge-carrier mobility of polyguanylic acid: The simultaneous effect of stretching and twisting (J. Chem. Phys., 2006, 124,074708)

*         L. Wang, P. L. Warburton, Zs. Szekeres, P. Surján, P. G. Mezey
Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites
(J. Chem. Inf. Model., 2005, 45,850)

*         Zs. Szekeres, F. Bogár, F. Bartha, J. Ladik
Geometry Optimization of the Cytosine Molecules in a Cytosine Stack Using the B3LYP Crystal Orbital Method
(Int. J. Quant. Chem.,2005, 105 , 74)

*         F. Bogár, Zs. Szekeres, F. Bartha, B. Penke, J. Ladik
Density functional study of ininite polyserine helices
(Phys. Chem. Chem. Phys., 2005, 15, 2965)

*         Zs. Szekeres, T. Exner, P. G. Mezey
Fuzzy fragment selection strategies, basis set dependence, and HF-DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry
(International Journal of Quantum Chemistry, 2005, 104, 847)

*         Zs. Szekeres and P. G. Mezey:
A One-Step Diophantine Solution to the Density Matrix Purification Problem
(Mol. Phys., 2005,103, 1013)

*         Zs. Szekeres, F. Bogár, J. Ladik:
B3LYP, BLYP and PBE DFT Band Structures of the Nucleotide Base Stacks
(International Journal of Quantum Chemistry, 2005, 102, 422)

*         Zs. Szekeres, P. R. Surján:
Direct determination of fragment localized molecular orbitals and the orthogonality constraint
(Chem. Phys. Letters, 2003, 369, 125)

*         P. R. Surján, Á. Szabados, Zs. Szekeres:
Nonsymmetric perturbation theory for improving Coupled Cluster wave functions
(International Journal of Quantum Chemistry, 2003, 90, 1309)

*         P. G. Mezey, P. Warburton, E. Jako, Zs. Szekeres:
Dimension concepts and reduced dimensions in toxicological QShAR databases as
tools for data quality assessment
(Journal of Mathematical Chemistry, 2001, 30, 375)

*         Zs. Szekeres, P. G. Mezey:              
Mathematical problems of nuclear configuration averaging
(Journal of Mathematical Chemistry, 2001, 30, 315)

*         Zs. Szekeres, Á. Szabados, M. Kállay, P.R. Surján:
      On the "killer condition" in the equation of motion method:
       ionization potentials from multireference wave functions
       (Phys. Chem. Chem. Phys., 2001, 3, 696)

*         Zs. Szekeres and P. R. Surján
Highly symmetric boranes as fullerene analogs
(Progress in Molecular Nanostructures,
 AIP Conference Proceedings No. 442, AIP, Woodbury, New York 1998)

*         L. P. Bíró, J. Gyulai, Ph. Lambin, J. B. Nagy, S. Lazarescu, G. I. Márk,
A. Fonesca, P. R. Surján, Zs. Szekeres, P. A. Thiry, A. A. Lucas:
Scanning  Tunneling microscopy (STM) images of carbon nanotubes
(Carbon, 1998, 36, 689)


*         Zs. Szekeres, P. R. Surján:
Group functions by building block equations
Central European Symposium on Theoretical Chemistry
Nove Hrady, Czech Republic , 2003

*         Zs. Szekeres, P. R. Surján:
Group functions by a building block approach
Pomeranian Quantum Chemistry and Physics Workshop
Pobierowo, Poland, 2003

*         Zs. Szekeres, P. G. Mezey:
Average density matrices
Symposium on Molecular Informatics and Combinatorial Quantum Chemistry,
Budapest, Hungary, 2001


*         Zs. Szekeres, P. G. Mezey, P. R. Surján:
Helical graphite:Halfway between graphite and helicenes
Central European Symposium on Theoretical Chemistry, CESTC 2004
Tihany, Hungary

*         Zs. Szekeres, P. G. Mezey:
Electron density calculation by fragments - an application of parallel programming
TRACS-ACCESS-MINOS User Group Meeting, Barcelona, Spain, 2003

*         Zs. Szekeres, P. R. Surján:
Ionization energy calculations using the EOM technique
Physics and Chemistry of Quantum Systems, Debrecen, Hungary, 2001

*         Zs. Szekeres, P. R. Surján:
Killer condition in EOM
Third European Conference on Computational Chemistry, Budapest, Hungary, 2000