Ab Initio MO Study of the Unimolecular Decomposition of the Phenyl Radical von Madden, L. K, Moskaleva, L. V, Kristyan, S, Lin, M. C

Volltext

Can (semi)local density functional theory account for the London dispersion forces? von Kristyán, Sándor, Pulay, Péter

Volltext

Theoretical calculations for the kinetics of the HN+NO reaction von Kristyan, S., Lin, M.C.

Volltext

A Theoretical and Experimental Study of the CN + NO Association Reaction von Klippenstein, Stephen J, Yang, D. L, Yu, T, Kristyan, S, Lin, M. C, Robertson, S. H

Volltext

Immediate estimation of correlation energy for molecular systems from the partial charges on atoms in the molecule von Kristyán, Sándor

Volltext

Low temperature oxidation of CO over tin-modified Pt/SiO2 catalysts von MARGITFALVI, Jozsef L, BORBATH, Irina, HEGEDUS, Mihaly, SZEGEDI, Agnes, LAZAR, Karoly, GÖBÖLÖS, Sandor, KRISTYAN, Sandor

Volltext

Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table... von Kristyán, Sándor

Volltext

Modeling the cluster formation during infrared and ultraviolet matrix-assisted laser desorption ionization of oligonucleotides in succinic acid matrix with molecular mechanics von Kristyan, Sandor, Bencsura, Akos, Vertes, Akos

Volltext

Kinetics of the heterogeneous catalytic decomposition of methane von Kristyan, Sandor

Volltext

Thermodynamic Surface Stability of Solid Chemical Elements von Kristyan, Sandor

Volltext

Accurate thermochemistry from corrected Hartree-Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set von Kristyán, Sándor, Ruzsinszky, Adrienn, Csonka, Gábor I.

Volltext

In situ catalytic activation and regeneration using electrostatic field gradients as demonstrated during hydrogenolysis of ethane and ethylene on a nickel wire catalyst von Kristyán, Sandor, Timmons, Richard B.

Volltext

Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree−Fock Results von Kristyán, Sándor, Ruzsinszky, Adrienn, Csonka, Gábor I

Volltext

Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accu... von Kristyán, Sándor, Csonka, Gábor I.

Volltext

New development in RECEP (rapid estimation of correlation energy from partial charges) method von Kristyán, Sándor, Csonka, Gábor I.

Volltext

Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges von Ruzsinszky, Adrienn, Kristyán, Sándor, Margitfalvi, József L, Csonka, Gábor I

Volltext

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 von Ruzsinszky, Adrienn, Csonka, G bor I., Kristy n, S ndor

Volltext

Theoretical study of the reaction of hydrogen with nitric acid: ab initio MO and TST/RRKM calculations von Boughton, J.W., Kristyan, Sandor, Lin, M.C.

Volltext

On the surface configuration of solids in relation to the surface free enthalpy excess and its consequences in phase transitions von KRYSTYAN, S, SZAMOSI, J, OLSON, J. A

Volltext

Statistical analysis of the dependence of correlation energy and zero point energy on the nuclear frame and number of electrons in molecular systems von Kristyán, Sándor

Volltext