Gereben, Orsolya: search on Z-Library

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1

The liquid structure of some food aromas: Joint X-ray diffraction, all-atom molecular dynamics and reverse Monte Carlo investigations of dimethyl sulfide, dimethyl disulfide and dimethyl trisulfide

Orsolya Gereben, Shinji Kohara, László Pusztai

Journal:

Journal of Molecular Liquids

Year:

2012

Language:

english

File:

PDF, 1.59 MB

english, 2012

2

RMC_POT: A computer code for reverse monte carlo modeling the structure of disordered systems containing molecules of arbitrary complexity

Orsolya Gereben, László Pusztai

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

3

Lacunarity analysis of atomic configurations: Application to ethanol-water mixtures

Gereben, Orsolya

Journal:

Physical Review E

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

4

The Determination of the Microscopic Density in Liquids and Other Disordered Materials Using Reverse Monte Carlo Simulation

Gereben, Orsolya, Pusztai, LÁSzlÓ

Journal:

Physics and Chemistry of Liquids

Year:

1996

Language:

english

File:

PDF, 477 KB

english, 1996

5

Determination of the atomic structure of disordered systems on the basis of limited Q -space information

Gereben, Orsolya, Pusztai, László

Journal:

Physical Review B

Year:

1995

Language:

english

File:

PDF, 269 KB

english, 1995

6

Understanding the structure of molecular liquids via combinations of molecular dynamics simulations and Reverse Monte Carlo modeling: Handling information deficiency

Gereben, Orsolya, Pusztai, László

Journal:

Journal of Non-Crystalline Solids

Year:

2015

Language:

english

File:

PDF, 615 KB

english, 2015

7

Hydrogen bond connectivities in water–ethanol mixtures: On the influence of the H-bond definition

Gereben, Orsolya, Pusztai, László

Journal:

Journal of Molecular Liquids

Year:

2016

Language:

english

File:

PDF, 759 KB

english, 2016

8

Implantation-induced structural changes in evaporated amorphous Ge

Petö, Gábor, Horváth, Zsolt F., Gereben, Orsolya, Pusztai, László, Hajdú, Ferenc, Sváb, Erzsébet

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 303 KB

english, 1994

9

On the Structure of Aqueous Cesium Fluoride and Cesium Iodide Solutions: Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling

Mile, Viktória, Gereben, Orsolya, Kohara, Shinji, Pusztai, László

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 4.65 MB

english, 2012

10

Calculation of the three-particle contribution to the configurational entropy for two different models of amorphous Si

Gereben, Orsolya, Pusztai, László, Baranyai, András

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 152 KB

english, 1994

11

Structure of amorphous semiconductors: Reverse Monte Carlo studies on a -C, a -Si, and a -Ge

Gereben, Orsolya, Pusztai, László

Journal:

Physical Review B

Year:

1994

Language:

english

File:

PDF, 518 KB

english, 1994

12

On the structure of aqueous cesium bromide solutions: Diffraction experiments, molecular dynamics simulations and Reverse Monte Carlo modeling

Viktória Mile, Orsolya Gereben, Shinji Kohara, László Pusztai

Journal:

Journal of Molecular Liquids

Year:

2010

Language:

english

File:

PDF, 749 KB

english, 2010

13

The liquid structure of tetrachloroethene: Molecular dynamics simulations and reverse Monte Carlo modeling with interatomic potentials

Gereben, Orsolya, Pusztai, László

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

14

Correction to “Investigation of the Structure of Ethanol–Water Mixtures by Molecular Dynamics Simulation I: Analyses Concerning the Hydrogen-Bonded Pairs”

Gereben, Orsolya, Pusztai, László

Journal:

Journal of Physical Chemistry B

Year:

2015

File:

PDF, 105 KB

2015

15

Investigation of the Structure of Ethanol–Water Mixtures by Molecular Dynamics Simulation I: Analyses Concerning the Hydrogen-Bonded Pairs

Gereben, Orsolya, Pusztai, László

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 3.20 MB

english, 2015

16

Cluster formation and percolation in ethanol-water mixtures

Gereben, Orsolya, Pusztai, László

Journal:

Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

17

Semiempirical Fragment Self-Consistent Field Monte Carlo simulations for liquid chlorosilanes

Gergely Tóth, Orsolya Gereben, Gábor Náray-Szabó

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 408 KB

english, 1994

18

The like-like-like partial triplet correlation functions of amorphous Ni62Nb38

Orsolya Gereben, László Pusztai

Journal:

Journal of Non-Crystalline Solids

Year:

1996

Language:

english

File:

PDF, 385 KB

english, 1996

19

Conformational analysis of bis(methylthio)methane and diethyl sulfide molecules in the liquid phase: reverse Monte Carlo studies using classical interatomic potential functions

Gereben, Orsolya, Pusztai, László

Journal:

Journal of Physics Condensed Matter

Year:

2013

Language:

english

File:

PDF, 1.03 MB

english, 2013

20

Extension of the invariant environment refinement technique + reverse Monte Carlo method of structural modelling for interpreting experimental structure factors: The cases of amorphous silicon, phosphorus, and liquid argon

Gereben, Orsolya, Pusztai, László

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 379 KB

english, 2011

21

Reverse Monte Carlo approach to the structure of amorphous semiconductors

László Pusztai, Orsolya Gereben

Journal:

Journal of Non-Crystalline Solids

Year:

1995

Language:

english

File:

PDF, 243 KB

english, 1995

22

System size and trajectory length dependence of the static structure factor and the diffusion coefficient as calculated from molecular dynamics simulations: The case of SPC/E water

Orsolya Gereben, László Pusztai

Journal:

Journal of Molecular Liquids

Year:

2011

Language:

english

File:

PDF, 617 KB

english, 2011

23

Some remarks on the measured structure factor

Pusztai, László, Gereben, Orsolya, Baranyai, András

Journal:

Physica Scripta

Year:

1995

Language:

english

File:

PDF, 397 KB

english, 1995

24

Hydrogen Bonding and Molecular Aggregates in Liquid Methanol, Ethanol, and 1-Propanol

Vrhovšek, Aleksander, Gereben, Orsolya, Jamnik, Andrej, Pusztai, László

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

25

Reverse Monte Carlo study of spherical sample under non-periodic boundary conditions: the structure of Ru nanoparticles based on x-ray diffraction data

Gereben, Orsolya, Petkov, Valeri

Journal:

Journal of Physics Condensed Matter

Year:

2013

Language:

english

File:

PDF, 973 KB

english, 2013

26

On the determination of the structure of metallic glasses by reverse Monte Carlo simulation: comparison with hard sphere Monte Carlo results

László Pusztai, Orsolya Gereben

Journal:

Materials Science and Engineering: A

Year:

1994

Language:

english

File:

PDF, 362 KB

english, 1994

27

On the accurate calculation of the dielectric constant from molecular dynamics simulations: The case of SPC/E and SWM4-DP water

Orsolya Gereben, László Pusztai

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 332 KB

english, 2011

28

Molecular Conformations and the Liquid Structure in Bis(methylthio)methane and Diethyl Sulfide: Diffraction Experiments vs Molecular Dynamics Simulations

Gereben, Orsolya, Pusztai, László

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 1.73 MB

english, 2012

29

An approach towards understanding the structure of complex molecular systems: the case of lower aliphatic alcohols

Vrhovšek, Aleksander, Gereben, Orsolya, Pothoczki, Szilvia, Tomšič, Matija, Jamnik, Andrej, Kohara, Shinji, Pusztai, László

Journal:

Journal of Physics Condensed Matter

Year:

2010

Language:

english

File:

PDF, 1.08 MB

english, 2010

30

Ring structure analysis of ethanol–water mixtures

Gereben, Orsolya

Journal:

Journal of Molecular Liquids

Year:

2015

Language:

english

File:

PDF, 2.37 MB

english, 2015

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