S. Kristyán

发表

CAN (SEMI) LOCAL DENSITY FUNCTIONAL THEORY ACCOUNT FOR THE LONDON DISPERSION FORCES

Peter Pulay, P. Pulay, S. Kristyán, 1994 .

Modeling the cluster formation during infrared and ultraviolet matrix-assisted laser desorption ionization of oligonucleotides in succinic acid matrix with molecular mechanics

A. Vertes, S. Kristyán, Á. Bencsura, 2002 .

How can (semi)local density functional theory account for the ground-state total energy of highly ionized atoms of the first three periods in the periodic table?

S. Kristyán, 1995 .

Role of oligo(malic acid) on the formation of unilamellar vesicles.

J. Mihály, Z. Varga, S. Kristyán, 2018, Journal of colloid and interface science.

A possible role of the surface free enthalpy excess of solid chemical elements in their melting and critical temperature

S. Kristyán, J. A. Olson, 1991 .

Temperature dependence of the surface free energies of solid chemical elements

S. Kristyán, J. Giber, 1988 .

Surface enhanced Raman spectroscopic (SERS) behavior of substituted propenoic acids used in heterogeneous catalytic asymmetric hydrogenation

J. Mihály, J. Mink, S. Kristyán, 2015 .

Specific behavior of the p-aminothiophenol--silver sol system in their Ultra-Violet-Visible (UV-Visible) and Surface Enhanced Raman (SERS) spectra.

J. Mihály, S. Kristyán, Tamás Firkala, 2013, Journal of colloid and interface science.

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

A. Ruzsinszky, G. Csonka, S. Kristyán, 2001 .

Surface enhanced Raman spectroscopic (SERS) behavior of phenylpyruvates used in heterogeneous catalytic asymmetric cascade reaction Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 260 (2021) 119912

J. Mihály, C. Németh, J. Mink, 2021 .

Mechanistic study of the catalytic hydrogenolysis of ethane

S. Kristyán, J. Szamosi, 1984 .

A theoretical and experimental study of the CN + NO association reaction

S. Klippenstein, M. Lin, S. Robertson, 1998 .

Theoretical calculations for the kinetics of the HN + NO reaction

S. Kristyán, M. Lin, 1998 .

Low temperature oxidation of CO over tin-modified Pt/SiO2 catalysts

K. Lazar, Á. Szegedi, J. Margitfalvi, 2002 .

Quasi-Linear buildup of Coulomb integrals via the coupling strength parameter in the non-relativistic electronic schrödinger equation

S. Kristyán, 2019, INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS ICNAAM 2019.

Extracting chemical information from initial partial charges and electronic properties of reactants to predict order of chemical reactivity: Heterogeneous catalytic hydrogenation of homologue R–CO–X carbonyl compounds

S. Kristyán, S. Gőbölös, 2011 .

Ab Initio MO Study of the Unimolecular Decomposition of the Phenyl Radical

L. Moskaleva, S. Kristyán, L. Madden, 1997 .

Theoretical study of the reaction of hydrogen with nitric acid: Ab initio MO and TST/RRKM calculations

S. Kristyán, J. Boughton, M. Lin, 1997 .

Diffusion to the surface in case of weak segregation of binary alloys

S. Kristyán, J. Giber, 1989 .

The problem of anomalous near surface diffusion

P. Deák, S. Kristyán, J. Giber, 1989 .

On the surface configuration of solids in relation to the surface free enthalpy excess and its consequences in phase transitions

S. Kristyán, J. A. Olson, J. Szamosi, 1993 .

Dimer formation of cinchonidine in liquid phase : relevance to the heterogeneous catalytic enantioselective hydrogenation of ethyl pyruvate

F. Zsila, J. Margitfalvi, S. Kristyán, 2007 .

Experimental mathematics. I. Computational study on the limit cycle behavior of a two‐dimensional chemical oscillator

S. Kristyán, J. Szamosi, 1984 .

Kinetics of the heterogeneous catalytic decomposition of methane

S. Kristyán, 1997 .

Hydrogenolysis of ethane. Part 2.—Initial rate measurements over Ni and Pd catalysts

S. Kristyán, J. Szamosi, 1988 .

Kinetic model of parallel self‐poisoning in the catalytic hydrogenolysis of ethane on single‐type surface sites

S. Kristyán, J. Szamosi, 1991 .

Hydrogenolysis of Ethane. Part 2. Initial Rate Measurements over Ni and Pd Catalysts.

S. Kristyán, J. Szamosi, 1988 .

Kinetic modelling of multiple-site activity and the kinetics of inhibition reactions in the hydrogenolysis of C2H6 on a nickel wire catalyst

R. Timmons, S. Kristyán, 1987 .

In situ catalytic activation and regeneration using electrostatic field gradients as demonstrated during hydrogenolysis of ethane and ethylene on a nickel wire catalyst

R. Timmons, S. Kristyán, 1986 .

New development in RECEP rapid estimation of correlation / energy from partial charges method

G. Csonka, S. Kristyán, 1999 .

Charge‐exchange in the nonadiabatic Na/W gas‐surface reaction using a diabatic representation

S. Kristyán, J. A. Olson, 1995 .

The Effect of Conformational Changes on the Catalytic Transformations of n-Alkanes

J. Margitfalvi, E. Tfirst, S. Kristyán, 2001 .

Rapid Estimation of Basis Set Error and Correlation Energy Based on Mulliken Charges and Mulliken Matrix with the Small 6-31g* Basis Set

S. Kristyán, 2006 .

Fitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy

Gábor I. Csonka, Sándor Kristyán, G. Csonka, 2001, J. Comput. Chem..

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

S. Kristyán, 1997 .

Thermotropic and structural effects of poly(malic acid) on fully hydrated multilamellar DPPC-water systems.

J. Mihály, S. Kristyán, A. Bóta, 2013, Biochimica et biophysica acta.

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

S. Kristyán, 2004 .

Surface enhanced Raman spectroscopic (SERS) behavior of phenylpyruvates used in heterogeneous catalytic asymmetric cascade reaction.

J. Mihály, C. Németh, J. Mink, 2021, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Rapid estimation of zero-point energies of molecules using Hartree-Fock atomic partial charges

A. Ruzsinszky, G. Csonka, J. Margitfalvi, 2003 .

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

A. Ruzsinszky, G. Csonka, S. Kristyán, 2001 .

Accurate thermochemistry from corrected Hartree–Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set

A. Ruzsinszky, G. Csonka, S. Kristyán, 2001 .

Properties of the multi-electron densities between the Hohenberg-Kohn theorems and variational principle

S. Kristyán, 2008 .

Variational calculation with general density functional to solve the electronic Schrödinger equation directly for ground state: a recipe for self-consistent field solution

S. Kristyán, 2013 .

Generalization of cantor pairing polynomials (bijective mapping among natural numbers) from N02→N0 to Z2→N0 and N03→N0

S. Kristyán, 2024, INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS: ICNAAM2022.