- Applied mathematics, quantum chemistry, molecular mechanics,
collision theory and theory of gas surface collisions, statistical
mechanics, thermodynamics, reaction kinetics, heterogeneous catalysis,
surfaces properties, and diffusion.
- Numerical methods in chemistry, reaction kinetics
(hydrogenolysis and poisoning of ethane on Ni and Pd), transport
processes (segregation and diffusion to the metal surfaces from
the bulk), thermodynamics and statistical mechanics (of metal
surfaces), quantum
theory (collision between atoms and surfaces, reaction dynamics,
potential energy surfaces, molecular modeling).
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- Sandor Kristyan:
Rapid estimation of basis set error and correlation energy based on
Mulliken charges and Mulliken matrix with the small 6-31g* basis set,
Theoretical Chemistry Accounts 115 (2006) 298-307
- Sandor Kristyan:
Statistical analysis of the dependence of correlation energy and zero
point energy on the nuclear frame and number of electrons in molecular
systems, Journal of Molecular Structure: THEOCHEM, 712 (2004) 153-158
- Adrienn
Ruzsinszky - Sandor Kristyan - Jozsef L. Margitfalvi - Gabor I. Csonka:
Rapid Estimation of Zero-Point Energies of Molecules Using Hartree-Fock
Atomic Partial Charges, Journal of Physical Chemistry A, 107(11) (2003)
1833-1839
- Sandor Kristyan -
Akos Bencsura - Akos Vertes: Modeling the cluster formation during
infrared and ultraviolet matrix-assisted laser desorption ionization of
oligonucleotides in succinic acid matrix
with molecular mechanics, Theoretical Chemistry Accounts, 107 (2002)
319-325
- Sandor Kristyan -
Adrienn Ruzsinszky - Gabor I. Csonka: The performance of the rapid
estimation of basis set error and correlation energy from partial
charges method on new molecules of the G3/99 test set, Theoretical
Chememistry Accounts, 106 (#6) (2001) 404-411
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