Sandor Kristyán: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

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 (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)

Sándor Kristyán

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 808 KB

english, 1995

2

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

Sandor Kristyan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 357 KB

english, 2008

3

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

Sandor Kristyán, Richard B. Timmons

Journal:

Journal of Catalysis

Year:

1986

Language:

english

File:

PDF, 714 KB

english, 1986

4

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

Sándor Kristyán, Gábor I. Csonka

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 264 KB

english, 2001

5

Kinetics of the heterogeneous catalytic decomposition of methane

Sandor Kristyan

Journal:

The Canadian Journal of Chemical Engineering

Year:

1997

Language:

english

File:

PDF, 1.05 MB

english, 1997

6

Interesting properties of Thomas–Fermi kinetic and Parr electron–electron-repulsion DFT energy functional generated compact one-electron density approximation for ground-state electronic energy of molecular systems

Sandor Kristyan

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 138 KB

english, 2009

7

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

Janos Szamosi, Sandor Kristyan

Journal:

Journal of Computational Chemistry

Year:

1984

Language:

english

File:

PDF, 273 KB

english, 1984

8

Can (semi)local density functional theory account for the London dispersion forces?

Sándor Kristyán, Péter Pulay

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 514 KB

english, 1994

9

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

Sandor Kristyan, Janos Giber

Journal:

Surface Science Letters

Year:

1989

Language:

english

File:

PDF, 48 KB

english, 1989

10

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

Sandor Kristyan, John A. Olson

Journal:

Surface Science Letters

Year:

1991

Language:

english

File:

PDF, 652 KB

english, 1991

11

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

József L. Margitfalvi, Emilia Tálas, Ferenc Zsila, Sándor Kristyán

Journal:

Tetrahedron: Asymmetry

Year:

2007

Language:

english

File:

PDF, 521 KB

english, 2007

12

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

Sándor Kristyán

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 143 KB

english, 2004

13

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

Sándor Kristyán, Gábor I. Csonka

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 171 KB

english, 1999

14

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

József L. Margitfalvi, Irina Borbáth, Mihály Hegedűs, Ágnes Szegedi, Károly Lázár, Sándor Gőbölös, Sándor Kristyán

Journal:

Catalysis Today

Year:

2002

Language:

english

File:

PDF, 148 KB

english, 2002

15

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

Sandor Kristyan, John A. Olson

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 1.52 MB

english, 1995

16

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

Sandor Kristyan, Akos Bencsura, Akos Vertes

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2002

Language:

english

File:

PDF, 245 KB

english, 2002

17

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

Sandor Kristyan

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

18

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

Sándor Kristyán, Adrienn Ruzsinszky, Gábor I. Csonka

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2001

Language:

english

File:

PDF, 128 KB

english, 2001

19

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

Sándor Kristyán, Adrienn Ruzsinszky, Gábor I. Csonka

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2001

Language:

english

File:

PDF, 127 KB

english, 2001

20

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

J.W. Boughton, Sandor Kristyan, M.C. Lin

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 522 KB

english, 1997

21

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

Sándor Kristyán

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 1.57 MB

english, 1997

22

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

József L. Margitfalvi, Sándor Kristyán, Ernő Tfirst

Journal:

Reaction Kinetics, Mechanisms and Catalysis

Year:

2001

Language:

english

File:

PDF, 107 KB

english, 2001

23

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

Janos Szamosi, Sandor Kristyan

Journal:

The Canadian Journal of Chemical Engineering

Year:

1991

Language:

english

File:

PDF, 618 KB

english, 1991

24

Estimating correlation energy and basis set error for Hartree–Fock-SCF calculation by scaling during the SCF subroutine with inserting only a few program lines, using analytical integration and no extra CPU time and no extra disc space

Sandor Kristyan

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 304 KB

english, 2011

25

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

Sándor Kristyan, Sándor Gőbölös

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 401 KB

english, 2011

26

Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges

Ruzsinszky, Adrienn, Kristyán, Sándor, Margitfalvi, József L., Csonka, Gábor I.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 49 KB

english, 2003

27

Temperature dependence of the surface free energies of solid chemical elements

Sandor Kristyan, Janos Giber

Journal:

Surface Science

Year:

1988

Language:

english

File:

PDF, 350 KB

english, 1988

28

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

Sandor Kristyan, Janos Giber

Journal:

Surface Science

Year:

1989

Language:

english

File:

PDF, 794 KB

english, 1989

29

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

Sandor Kristyan, John A. Olson

Journal:

Surface Science

Year:

1991

Language:

english

File:

PDF, 900 KB

english, 1991

30

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

Szilvia Berényi, Judith Mihály, Sándor Kristyán, Lívia Naszályi Nagy, Judit Telegdi, Attila Bóta

Journal:

Biochimica et Biophysica Acta (BBA) - Biomembranes

Year:

2013

Language:

english

File:

PDF, 1.15 MB

english, 2013

31

Theory of variational calculation with a scaling correct moment functional to solve the electronic schrödinger equation directly for ground state one-electron density and electronic energy

Kristyan, Sandor

Journal:

International Journal of Quantum Chemistry

Year:

2013

Language:

english

File:

PDF, 452 KB

english, 2013

32

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

Kristyan, Sandor

Journal:

Journal of Theoretical and Applied Physics

Year:

2013

Language:

english

File:

PDF, 618 KB

english, 2013

33

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

Firkala, Tamás, Tálas, Emília, Mihály, Judith, Imre, Tímea, Kristyán, Sándor

Journal:

Journal of Colloid and Interface Science

Year:

2013

Language:

english

File:

PDF, 1.16 MB

english, 2013

34

Origin of Proposed Mechanistic Models in Heterogeneous Catalytic Enantioselective Hydrogenation of Pyruvates Comes from the Conformation Properties of Internal Rotation of Cinchona Alkaloids

Kristyan, Sandor

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 4.78 MB

english, 2009

35

Thermodynamic Surface Stability of Solid Chemical Elements

Kristyan, Sandor

Journal:

Year:

1994

Language:

english

File:

PDF, 2.41 MB

english, 1994

36

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

Kristyán, Sándor, Ruzsinszky, Adrienn, Csonka, Gábor I.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 89 KB

english, 2001

37

Mechanistic study of the catalytic hydrogenolysis of ethane

Kristyan, Sandor, Szamosi, Janos

Journal:

Journal of the Chemical Society Faraday Transactions 1

Year:

1984

Language:

english

File:

PDF, 341 KB

english, 1984

38

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

Kristyán, Sandor, Timmons, Richard B.

Journal:

Journal of the Chemical Society Faraday Transactions 1

Year:

1987

Language:

english

File:

PDF, 620 KB

english, 1987

39

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

Kristyan, Sandor, Szamosi, Janos

Journal:

Journal of the Chemical Society Faraday Transactions 1

Year:

1988

Language:

english

File:

PDF, 324 KB

english, 1988

40

system

Peng, Zhengwei, Kristyan, Sandor, Kuppermann, Aron, Wright, James S.

Journal:

Physical Review A

Year:

1995

Language:

english

File:

PDF, 1.19 MB

english, 1995

41

Statistical mechanical treatment of the surface free enthalpy excess of solid chemical elements: 1. Temperature dependence

Kristyan, Sandor, Olson, John A.

Journal:

Journal of Physical Chemistry

Year:

1991

Language:

english

File:

PDF, 1.34 MB

english, 1991

42

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

Firkala, Tamás, Tálas, Emília, Kristyán, Sándor, Szöllősi, György, Drotár, Eszter, Mink, János, Mihály, Judith

Journal:

Journal of Raman Spectroscopy

Year:

2015

Language:

english

File:

PDF, 2.65 MB

english, 2015

43

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS (ICNAAM 2016) - Rhodes, Greece (19–25 September 2016)] - On the statistical distribution of prime numbers: A view from where the distribution of prime numbers are not erratic

Kristyan, Sandor

Year:

2017

Language:

english

File:

PDF, 332 KB

english, 2017

44

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

Bóta, Attila, Wacha, András, Varga, Zoltán, Szigyártó, Imola Csilla, Kristyán, Sándor, Lőrincz, András, Szabó, Pál, Kálmán, Miklós, Naszályi-Nagy, Lívia, Mihály, Judith

Journal:

Journal of Colloid and Interface Science

Year:

2018

File:

PDF, 1.82 MB

2018

45

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS (ICNAAM 2017) - Thessaloniki, Greece (25–30 September 2017)] - Analytic evaluation for integrals of product Gaussians with different moments of distance operators (RC1−nRD1−m, RC1−nr12−m and r12−n r13−m with n, m=0,1,2), useful in Coulomb integrals for one, two and three-electron operators

Kristyan, Sandor

Year:

2018

Language:

english

File:

PDF, 220 KB

english, 2018

46

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

Bóta, Attila, Wacha, András, Varga, Zoltán, Szigyártó, Imola Csilla, Kristyán, Sándor, Lőrincz, András, Szabó, Pál, Kálmán, Miklós, Naszályi-Nagy, Lívia, Mihály, Judith

Journal:

Journal of Colloid and Interface Science

Year:

2018

Language:

english

File:

PDF, 1.82 MB

english, 2018

47

AIP Conference Proceedings [Author(s) INTERNATIONAL CONFERENCE OF NUMERICAL ANALYSIS AND APPLIED MATHEMATICS (ICNAAM 2017) - Thessaloniki, Greece (25–30 September 2017)] - Note on the cardinality difference between primes and twin primes and its impact on function x/ln(x) in prime number theorem

Kristyan, Sandor

Year:

2018

Language:

english

File:

PDF, 621 KB

english, 2018

48

Reformulation of the Gaussian error propagation for a mixture of dependent and independent variables

Kristyán, Sándor

Journal:

Periodica Polytechnica Chemical Engineering

Year:

2014

Language:

english

File:

PDF, 519 KB

english, 2014

49

AIP Conference Proceedings [AIP Publishing CENTRAL EUROPEAN SYMPOSIUM ON THERMOPHYSICS 2019 (CEST) - Banska Bystrica, Slovakia (16–18 October 2019)] CENTRAL EUROPEAN SYMPOSIUM ON THERMOPHYSICS 2019 (CEST) - Optimizing single Slater determinant for electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field

Kristyan, Sandor

Year:

2019

Language:

english

File:

PDF, 781 KB

english, 2019

50

AIP Conference Proceedings [AIP Publishing CENTRAL EUROPEAN SYMPOSIUM ON THERMOPHYSICS 2019 (CEST) - Banska Bystrica, Slovakia (16–18 October 2019)] CENTRAL EUROPEAN SYMPOSIUM ON THERMOPHYSICS 2019 (CEST) - Numerical evaluation of Coulomb integrals for 1, 2 and 3-electron distance operators, RC1-Nrd1-M, RC1-Nr12-M and R12-Nr13-M with real (N, M) and the Descartes product of 3 dimension common density functional numerical integration scheme

Kristyan, Sandor

Year:

2019

Language:

english

File:

PDF, 764 KB

english, 2019

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски