Publikációs lista

Tóth Gergely

1. L. Pusztai and G. Tóth:
   On the uniqueness of the Reverse Monte Carlo simulation. I. Simple liquids, partial radial distribution functions
   J. Chem. Phys. 94, 3042 (1991)
2. G. Tóth and L. Pusztai:
   Comperative studies of the underlying local order corresponding to different radial distribution functions of disordered materials
   Chem. Phys. 160, 405 (1992)
3. G. Tóth and L. Pusztai:
   Determination of the radial distribution function of small polymer latices using Reverse Monte Carlo simulation
   J. Phys. Chem. 96, 7150 (1992)
4. G. Tóth and L. Pusztai:
   Determination of the effective hard core diameters of liquids on the basis of static vacancy distributions
   Z. Phys. Chem. 178, 55 (1992)
5. G. Tóth and G. Náray-Szabó:
   Novel semiempirical method for quantum Monte Carlo simulation: Application to amorphous silicon
   J. Chem. Phys. 100, 3742 (1994)
6. G. Náray-Szabó, G. Tóth, G. G. Ferenczy, and G. Csonka:
   The neglect of Diatomic Differential Ovarlap (NDDO) Fragment Self-Consistent Field Method for the Treatment of Very Large Covalent Systems
   Int. J. Quant. Chem. Quantum Biol. Symp. 21, 227 (1994)
7. G. Tóth, O. Gereben, and G. Náray-Szabó:
   Semiempirical Self- Consistent Field Monte Carlo simulations for liquid chlorosilanes
   J. Mol. Struct. THEOCHEM 313, 165 (1994)
8. A. Baranyai and G. Tóth:
   Solvatation dynamics from nonequilibrium molecular dynamics simulation
   Mol. Simul. 14, 403 (1995)
9. G. Tóth, E. Spohr, and K. Heinzinger:
   SCF calculations of the interactions of alkali and halide ions with the mercury surface
   Chem. Phys. 200, 347 (1995)
10. G. Tóth and K. Heinzinger:
    Molecular dynamics study of an iodide and a lithium ion at the water-liquid mercury interface
    Chem. Phys. Lett. 245, 48 (1995)
11. T. Lu, G. Tóth, and K. Heinzinger:
    Systematic study of the spectroscopic properties of isotopically substituted water by MD simulations
    J. Phys. Chem. 100, 1336 (1996)
12. E. Spohr, G. Tóth, and K. Heinzinger:
    Structure and dynamics of water and hydrated ions near platinum and mercury surfaces as studied by MD simulations
    Electrochimica Acta, 41, 2131 (1996)
13. J. Böcker, G. Tóth and K. Heinzinger:
    Structure and dynamics of water and hydrated ions near a liquid mercury surface as studied by molecular dynamics simulations
    Condensed Matter Physics No.8. 17 (1996)
14. G. Tóth:
    Ab initio pair potential parameter set for the interaction of a rigid and a flexible water model and the complete series of the halides and alkali cations
    J. Chem. Phys., 105, 5518 (1996)
15. G. Tóth:
    The structure of dilute polymer colloid suspensions as seen by the Reverse Monte Carlo method
    Chem. Phys. Lett., 269, 413 (1997)
16. G. Tóth, G. Náray-Szabó, Gy. G. Ferenczy, and G. I. Csonka:
    Monte Carlo simulation of amorphous systems with the fragment self-consistent field method
    J. Mol. Struct. THEOCHEM, 398-399, 129 (1997)
17. G. Tóth and A. Baranyai:
    Conceptual and technical improvement of the reverse Monte Carlo algorithm
    J. Chem. Phys., 107, 7402 (1997)
18. G. Tóth:
    Quantum chemical study of the different forms of nitric acid monohydrate
    J. Phys. Chem. A, 101, 8871 (1997)
19. A. Baranyai and G. Tóth:
    Fluctuation of the pair-correlation function
    J. Chem. Phys.,107, 8575 (1997)
20. G. Tóth:
    Molecular dynamics study of the alkali cations at the water-liquid mercury interface
    J. Electroanal. Chem., 443, 73 (1998)
21. G. Tóth and A. Baranyai:
    Comparison of Reverse Monte Carlo algorithm variants via the accuracy of their three-particle correlation functions and configurational temperatures
    Mol. Phys., 97, 339 (1999)
22. G. Tóth, L. Pusztai, and A. Baranyai:
    Comment on "A new algorithm for Reverse Monte Carlo simulations" [J. Chem. Phys., 109, 2624 (1998)]
    J. Chem. Phys., 111, 5620 (1999)
23. G. Tóth:
    Simultaneous Monte Carlo determination of particle size distribution and pair-correlation function of spherical colloids from a diffraction experiment
    Langmuir, 15, 6718 (1999)
24. G. Tóth and A. Baranyai:
    Direct determination of two-body potentials from measured pair structures
    J. Mol. Liquid., 85, 3 (2000)
25. G. Tóth:
    Monte Carlo determination of the radii and the pair-correlation function of spherical colloids
    Physica B, 276-278, 404 (2000)
26. G. Tóth and A. Baranyai:
    Structural models of diffraction experiments from the aspects of statistical mechanics
    Trends in Statistical Physics, 3, 165 (2000)
27. G. Tóth and A. Baranyai:
    Molecular dynamics analog of the reverse Monte Carlo method
    J. Chem. Phys., 114, 2027 (2001)
28. G. Tóth:
    Determination of pair-potential parameters from experimental structure factors
    J. Chem. Phys., 115, 4770 (2001)
29. G. Tóth:
    An iterative scheme to derive pair potentials from structure factors and its application to liquid mercury
    J. Chem. Phys., 118, 3949 (2003)
30. G. Tóth, K. Körmendi, A. Vrabecz and A. Bóta:
    Evaluation of small-angle X-ray scattering data of a Raney-type Ni catalyst with computer simulation
    J. Chem. Phys., 121, 10634 (2004)
31. G. Tóth and A. Baranyai:
    On the theoretical aspects of inverse methods: reverse Monte Carlo simulation or potential determination?
    J. Phys.: Condensed Matter 17, 159 (2005)
32. G. Tóth, N. Király and A. Vrabecz:
    Pair potentials from diffraction data on liquids: a neural network solution
    J. Chem. Phys., 123, 174109 (2005).
33. G. Tóth and A. Madarász:
    The structure of BRIJ-35 nonionic surfactant in water: a reverse Monte Carlo study
    Langmuir, 22, 590 (2006)
34. A. Vrabecz and G. Tóth:
    Simulation of binary hard-sphere systems with 1:5 and 1:10 size ratios
    Mol. Phys., 104, 1843 (2006)
35. G. Tóth:
    Reverse Monte Carlo analysis of small-angle scattering data on colloids and nanoparticles
    J. Mol. Liq., 129, 108 (2006)
36. G. Tóth:
    Interactions from diffraction data: historical and comprehensive overview of simulation assisted methods
    J. Phys.: Condens. Matter 19, 335220 (2007)
37. G. Tóth:
    Effective potentials from complex simulations: a potential-matching algorithm and remarks on coarse-grained potentials
    J. Phys.: Condens. Matter 19, 335222 (2007)
38. G. Tóth and A. Vrabecz:
    Parameterization of Coulomb interaction in three-dimensional periodic systems
    Mol. Simulat 33, 1033-1044 (2007)
39. G. Tóth:
    Microscopic Kinetic Data on Crystal Growth from Macroscopic Morphology
    Cryst. Growth Des. 8, 3959-3964 (2008)
40. V. Mile, A. Demeter and G. Tóth IF: 1.478 (2008-ban)
    Quantum chemical study of the ground-state alcoholic complexation of selected dual luminescent compounds
    Mol. Phys. 107,1987-1996 (2009)
41. G. Tóth and P. Szepesváry IF: 1.367(200?-ben)
    A diagonal measure and a local distance matrix to display relations between objects and variables
    J. Chemometrics 24, 14-21 (2010) (online Dec 23 2009)
42. G. Tóth
    The replacement of the Neumann trend test and the Durbin –Watson test on residuals by one-way ANOVA with resampling and an extension of the tests to different time lags
    J. Chemometrics 24, 140-148 (2010)
43. G. I. Tóth, G. Tegze, T. Pusztai, G. Tóth and L. Gránásy
    Polymorphism, crystal nucleation and growth in the phase-field crystal model in 2D and 3D
    J. Phys.: Condens. Matter 22, art no. 364101 (17 pages) (2010)

Független hivatkozások a fenti cikkekre: kb. 270 (2009. január)

Konferenciákon bemutatott poszterek és előadások

IUVISTA Workshop, Surface Science and Electrochemistry, San Benedetto del Tronto, Olaszország, 1994.

Ab initio potential functions for the interaction of halogenide and alkali ions with the mercury surface

Snowdonia conference on electrified interfaces, Dynamics and structure at electrified interfaces, Harlech, Wales, 1995.

Molecular dynamics study of an iodide and a lithium ion at the water - liquid mercury interface

20 years computer simulation of electrolyte solutions, Mainz, Németország, 1995.

Semiempirical quantum Monte Carlo simulation of amorphous silicon and carbon

Molecular dynamics study of an iodide and a lithium ion at the water - liquid mercury interface

EMLG annual meeting, Structure and thermodynamics of solvents and solutions, Balatonfüred, 1996.

Quantum chemical (Car - Parrinello molecular dynamics) study of nitric acid monohydrate in vacuum and in crystalline form

EMLG annual meeting, Physics of liquids: foundations, highlights, challenges, Murau, Ausztria, 1998.

Determination of pair-potentials via the Born-Green-Yvon equation using the Reverse Monte Carlo method

ECNS 99', Budapest, Hungary, 1999.

Simultaneous Monte Carlo determination of particle size distribution and pair-correlation function of spherical colloids from a diffraction experiment

International Bunsen Discussion Meeting: Metastable Water, Nordkirchen, Germany, 1999.

Molecular dynamics analogue of the Reverse Monte Carlo method

MECO 27, Sopron, Hungary, 2002.

Iterative determination of pair-potentials from experimental structure factors

Sixth Liblice Conference on Liquids, Spindleruv Mlyn, Czech Republic, 2002.

Iterative determination of pair-potentials from experimental structure factors

Humboldt Research Conference on Computational Chemistry, Veliko Turnovo, Bulgaria, 2002.

Iterative determination of pair-potentials from experimental structure factors (előadás)

28th International Conference on Solution Chemistry, Debrecen, 2003.
Iterative determination of pair-potentials from diffraction data (előadás)

Molecular Liquids, Routes from Local Order to Large-Scale Cooperativity EuroConference, Castelvecchio Pascoli, Italy, 2003.
Iterative determination of pair-potentials from diffraction data (poszter)

2nd RMC Conference ’The First 15 Years of Reverse Monte Carlo Modeling’, Budapest, 2003.

Iterative determination of pair-potentials from diffraction data (előadás)

RMC-like evaluation of small angle scattering data on colloids (előadás)

MECO 29, Bratislava, Slovak, 2004.

Simulation of colloid materials on the basis of small-angle scattering data (poszter)

3rd International Conference Computational Modeling and Simulation of Materials, Acireale, Italy, 2004.

Simulation of colloid materials ont he basis of small-angle scattering data (poszter)

On the theoretical aspects of inverse methods: Reverse Monte Carlo simulation or potential determination? (poszter)

29th International Conference on Solution Chemistry, Portoroz, Slovenia, 2005.

Pair potentials from diffraction data: A neural network solution (előadás)

Workshop on the 75's Birthday of Karl Heinzinger, Budapest, 2006.

Parametric Coulomb interaction in three-dimensional periodic systems (előadás)

3rd Reverse Monte Carlo Conference, Budapest, 2006.

Interactions from diffraction data: historical and comprehensive overview of simulation assisted methods (előadás)

Effective Potentials from Complex Simulations: a Potential-matching Algorithm and Remarks on Coarse-grained Potentials (poszter)

European Chemistry Thematic Network - Annual Meeting, San Sebastian, Spain, 2007
Chemistry programme changes induced by the Bologna process at the Institute of Chemistry, Eötvös University, Budapest (poszter)

Fizikus Vándorgyűlés, Eötvös Loránd Fizikai Társulat, Eger, 2007
Párpotenciálok szimulációs meghatározása diffrakciós adatokból (előadás)

European Chemistry Thematic Network - Annual Meeting, Helsinki, Finnland, 2008
Differences in the attitudes of chemistry students performing fairly or weakly (poszter)

Conferentia Chemometrica, Siófok, Hungary, 2009.

The replacement of the Neumann trend test and the Durbin –Watson test on residuals by one-way ANOVA with resampling and an extension of the tests to different time lags (poszter)

The first 21 years of reverse Monte Carlo modeling, Budapest, Hungary, 2009.

Microscopic kinetic data on crystal growth from macroscopic morphology (előadás)

Computer Applications and Chemometrics in Analytical Chemistry, Budapest, Hungary, 2010.

Destruction of normally distributed data by centering and scaling (előadás)

Frequent misinterpretation of the t-distribution (poszter)

Előadások szakmai intézetekben, passzív konferencia részvételek

Higany/elektrolit határfelület molekuláris dinamikai szimulációja, KFKI-AEKI szeminárium, 1995. IX.

Chaos and Irreversibility, Budapest, 1997. VI.

Egy fragnmens kvantumkémiai módszer alkalmazása Monte Carlo szimulációban, Elméleti Fizikai-Kémiai Munkabizottság ülése (KKKI), 1998. I.

International School and Symposium on Small-Angle Scattering, Mátraháza, 1998.X.

Fordított-e a fordított Monte Carlo módszer, Elméleti Fizikai-Kémiai Munkabizottság ülése (KKKI), 1998. XII.

Numerikus kísérletek, KKKI doktorandusz klub, 1999. II.

A fordított Monte Carlo módszer molekuláris dinamikai megfelelője, Elméleti Fizikai-Kémiai Munkabizottság ülése (Veszprém), 2000. V.

Párpotenciálok meghatározása folyadékok diffrakciós függvényeiből, Statisztikus Fizikai Nap (ELTE), 2001. IV.

Kisszögű szórási eredmények szimulációs értelmezése, Statisztikus Fizikai Nap (ELTE), 2003. IV.

Kölcsönhatási potenciál diffrakciós mérésből: egy gyakorlati módszer mesterséges ideghálózattal, Statisztikus Fizikai Nap (ELTE, Budapest), 2005. III.

Párpotenciálok meghatározása mesterséges ideghálókkal Statisztikus Fizikai Nap (ELTE), 2005. IV

Hosszútávú kölcsönhatások paraméterezése periodikus rendszerekben Statisztikus Fizikai Nap (ELTE), 2006. IV.

8th ECRICE, Budapest 2006. VIII.

Computer applications and chemometrics in analytical chemistry, Balatonalmádi, Hungary, 2008. IX.

European Chemistry Thematic Network - Annual Meeting, Poznan, Poland, 2009.

Trendvizsgálat varianciaanalízissel és alkalmazása: periodikus jel azonosítása statisztikai próbával. KeMoMO-QSAR szimpózium, Szeged, Hungary, 2009.

Centrálás és standardizálás: Tudjuk-e mit teszünk az adatainkkal? KeMoMO-QSAR szimpózium, Szeged, Hungary, 2010.

2010. december 22.