• 1309 Citations
  • 13 h-Index
1984 …2019

Research output per year

If you made any changes in Pure these will be visible here soon.

Research Output

  • 1309 Citations
  • 13 h-Index
  • 49 Article
  • 6 Conference contribution

Ab initio MO study of the unimolecular decomposition of the phenyl radical

Madden, L. K., Moskaleva, L. V., Kristyan, S. & Lin, M. C., Sep 4 1997, In : Journal of Physical Chemistry A. 101, 36, p. 6790-6797 8 p.

Research output: Contribution to journalArticle

73 Citations (Scopus)
14 Citations (Scopus)

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, S., Jul 10 2018, International Conference of Numerical Analysis and Applied Mathematics, ICNAAM 2017. Tsitouras, C., Simos, T., Simos, T., Simos, T., Simos, T. & Simos, T. (eds.). American Institute of Physics Inc., 470030. (AIP Conference Proceedings; vol. 1978).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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

Kristyan, S. & Olson, J. A., Sep 2 1991, In : Surface Science. 255, 3, p. L562-L570

Research output: Contribution to journalArticle

4 Citations (Scopus)

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

Klippenstein, S. J., Yang, D. L., Yu, T., Kristyan, S., Lin, M. C. & Robertson, S. H., Aug 27 1998, In : Journal of Physical Chemistry A. 102, 35, p. 6973-6980 8 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

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

Kristyán, S. & Pulay, P., Oct 28 1994, In : Chemical Physics Letters. 229, 3, p. 175-180 6 p.

Research output: Contribution to journalArticle

869 Citations (Scopus)

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

Kristyan, S. & Olson, J. A., 1995, In : International Journal of Quantum Chemistry. 56, 1, p. 51-69 19 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

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

Kristyan, S. & Giber, J., Dec 3 1989, In : Surface Science. 224, 1-3, p. 476-488 13 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)

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

Margitfalvi, J. L., Tálas, E., Zsila, F. & Kristyán, S., Apr 16 2007, In : Tetrahedron Asymmetry. 18, 6, p. 750-758 9 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)

Excited electronic potential-energy surfaces and transition moments for the H3 system

Peng, Z., Kristyan, S., Kuppermann, A. & Wright, J. S., Jan 1 1995, In : Physical Review A. 52, 2, p. 1005-1023 19 p.

Research output: Contribution to journalArticle

24 Citations (Scopus)
2 Citations (Scopus)
1 Citation (Scopus)
7 Citations (Scopus)
6 Citations (Scopus)
16 Citations (Scopus)
6 Citations (Scopus)
3 Citations (Scopus)
4 Citations (Scopus)
2 Citations (Scopus)

Kinetics of the Heterogeneous Catalytic Decomposition of Methane

Kristyan, S., Jan 1 1997, In : Canadian Journal of Chemical Engineering. 75, 1, p. 229-237 9 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
2 Citations (Scopus)

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

Margitfalvi, J. L., Borbáth, I., Hegedus, M., Szegedi, Á., Lázár, K., Gobölös, S. & Kristyán, S., Apr 15 2002, In : Catalysis Today. 73, 3-4, p. 343-353 11 p.

Research output: Contribution to journalArticle

36 Citations (Scopus)
17 Citations (Scopus)
11 Citations (Scopus)

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

Kristyán, S. & Csonka, G. I., Jul 9 1999, In : Chemical Physics Letters. 307, 5-6, p. 469-478 10 p.

Research output: Contribution to journalArticle

18 Citations (Scopus)

Note on the cardinality difference between primes and twin primes and its impact on function x/ln(x) in prime number theorem

Kristyan, S., Jul 10 2018, International Conference of Numerical Analysis and Applied Mathematics, ICNAAM 2017. Tsitouras, C., Simos, T., Simos, T., Simos, T., Simos, T. & Simos, T. (eds.). American Institute of Physics Inc., 470064. (AIP Conference Proceedings; vol. 1978).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Citations (Scopus)
15 Citations (Scopus)

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, S., Jul 24 2019, International Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2018. Simos, T. E., Simos, T. E., Simos, T. E., Simos, T. E., Tsitouras, C. & Simos, T. E. (eds.). American Institute of Physics Inc., 450029. (AIP Conference Proceedings; vol. 2116).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Open Access

On the statistical distribution of prime numbers: A view from where the distribution of prime numbers are not erratic

Kristyan, S., Jul 21 2017, International Conference of Numerical Analysis and Applied Mathematics, ICNAAM 2016. Simos, T. E., Simos, T. E. & Tsitouras, C. (eds.). American Institute of Physics Inc., 560013. (AIP Conference Proceedings; vol. 1863).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Citations (Scopus)

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

Kristyan, S., Szamosi, J. & Olson, J. A., Jun 1 1993, In : Il Nuovo Cimento D. 15, 6, p. 815-827 13 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

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, S., Jul 24 2019, International Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2018. Simos, T. E., Simos, T. E., Simos, T. E., Simos, T. E., Tsitouras, C. & Simos, T. E. (eds.). American Institute of Physics Inc., 450030. (AIP Conference Proceedings; vol. 2116).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Open Access
1 Citation (Scopus)
8 Citations (Scopus)

Quaternionic treatment of the electromagnetic wave equation

Kristyan, S. & Szamosi, J., Dec 1 1992, In : Acta Physica Hungarica. 72, 2-4, p. 243-248 6 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
1 Citation (Scopus)

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

Ruzsinszky, A., Kristyán, S., Margitfalvi, J. L. & Csonka, G. I., Mar 20 2003, In : Journal of Physical Chemistry A. 107, 11, p. 1833-1839 7 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)
1 Citation (Scopus)
18 Citations (Scopus)

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

Bóta, A., Wacha, A., Varga, Z., Szigyártó, I. C., Kristyán, S., Lőrincz, A., Szabó, P., Kálmán, M., Naszályi-Nagy, L. & Mihály, J., Dec 15 2018, In : Journal of colloid and interface science. 532, p. 782-789 8 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Single determinant basis set for the non-relativistic electronic Schrödinger equation using the coupling strength parameter generalized Brillouin theorem

Kristyan, S., Jul 24 2019, International Conference on Numerical Analysis and Applied Mathematics, ICNAAM 2018. Simos, T. E., Simos, T. E., Simos, T. E., Simos, T. E., Tsitouras, C. & Simos, T. E. (eds.). American Institute of Physics Inc., 450061. (AIP Conference Proceedings; vol. 2116).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Open Access
4 Citations (Scopus)
5 Citations (Scopus)

Statistical mechanical calculation of the excess free enthalpy of metal surfaces

Kristyan, S. & Szamosi, J., Jan 1 1990, In : Periodica Polytechnica Chemical Engineering. 34, 1-3, p. 107-112 6 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

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

Kristyan, S. & Olson, J. A., Jan 1 1991, In : Journal of physical chemistry. 95, 2, p. 921-932 12 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

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

Firkala, T., Tálas, E., Kristyán, S., Szöll'si, G., Drotár, E., Mink, J. & Mihály, J., Nov 1 2015, In : Journal of Raman Spectroscopy. 46, 11, p. 1102-1109 8 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Temperature dependence of the surface free energies of solid chemical elements

Kristyan, S. & Giber, J., Jul 1988, In : Surface Science. 201, 3, p. L532-L538

Research output: Contribution to journalArticle

9 Citations (Scopus)

The effect of conformational changes on the catalytic transformations of n-alkanes

Margitfalvi, J. L., Kristyán, S. & Tfirst, E., Dec 1 2001, In : Reaction Kinetics and Catalysis Letters. 74, 2, p. 337-344 8 p.

Research output: Contribution to journalArticle

Theoretical calculations for the kinetics of the HN + NO reaction

Kristyan, S. & Lin, M. C., Nov 27 1998, In : Chemical Physics Letters. 297, 3-4, p. 200-204 5 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

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

Boughton, J. W., Kristyan, S. & Lin, M. C., Jan 15 1997, In : Chemical Physics. 214, 2-3, p. 219-227 9 p.

Research output: Contribution to journalArticle

15 Citations (Scopus)