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1

A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of water

Lívia B. Pártay, György Hantal, Pál Jedlovszky, Árpád Vincze, George Horvai

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 777 KB

english, 2008

2

The structure of the zwitterionic headgroups in a DMPC bilayer as seen from Monte Carlo simulation: Comparisons with ionic solutions

Pál Jedlovszky, Lívia Pártay, Mihaly Mezei

Journal:

Journal of Molecular Liquids

Year:

2007

Language:

english

File:

PDF, 519 KB

english, 2007

3

Temperature dependence of the structure of the liquid–vapour interface of aqueous methanol solutions

Lívia Pártay, Pál Jedlovszky, George Horvai

Journal:

Journal of Molecular Liquids

Year:

2007

Language:

english

File:

PDF, 858 KB

english, 2007

4

Orientation of the 3-methylpyridine molecules at the liquid–vapour interface of their aqueous solution

Lívia Pártay, Pál Jedlovszky, Gábor Jancsó

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 198 KB

english, 2006

5

Behavior of molecular oxygen at the liquid–liquid interface: A molecular dynamics simulation study

Árpád Vincze, Pál Jedlovszky, Lívia B. Pártay, George Horvai

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 186 KB

english, 2008

6

Investigation of the saturated adsorption layer of 5-cyano-biphenyl and 5-cyano-terphenyl at the free water surface by Monte Carlo simulation

Pál Jedlovszky, Lívia B. Pártay

Journal:

Journal of Molecular Liquids

Year:

2007

Language:

english

File:

PDF, 845 KB

english, 2007

7

Computer simulation and ITIM analysis of the surface of water–methanol mixtures containing traces of water

Mária Darvas, Lívia B. Pártay, Pál Jedlovszky, George Horvai

Journal:

Journal of Molecular Liquids

Year:

2010

Language:

english

File:

PDF, 524 KB

english, 2010

8

Diffusive nested sampling

Brendon J. Brewer, Livia B. Pártay, Gábor Csányi

Journal:

Statistics and Computing

Year:

2011

Language:

english

File:

PDF, 465 KB

english, 2011

9

Molecular Aggregates in Aqueous Solutions of Bile Acid Salts. Molecular Dynamics Simulation Study

Pártay, Lívia B., Jedlovszky, Pál, Sega, Marcello

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 395 KB

english, 2007

10

Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation

Jedlovszky, Pál, Pártay, Lívia B.

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 532 KB

english, 2007

11

Structure of the Acetone Liquid−Vapor Interface as Seen from Monte Carlo Simulations

Pártay, Lívia, Jedlovszky, Pál, Horvai, George

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

12

Calculation of the Hydration Free Energy Difference between Pyridine and Its Methyl-Substituted Derivatives by Computer Simulation Methods

Pártay, Lívia, Jedlovszky, Pál, Jancsó, Gábor

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 96 KB

english, 2005

13

Properties of Free Surface of Water−Methanol Mixtures. Analysis of the Truly Interfacial Molecular Layer in Computer Simulation

Pártay, Lívia B., Jedlovszky, Pál, Vincze, Árpád, Horvai, George

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 488 KB

english, 2008

14

Effect of Cholesterol on the Properties of Phospholipid Membranes. 4. Interatomic Voids

Alinchenko, Marina G., Voloshin, Vladimir P., Medvedev, Nikolai N., Mezei, Mihaly, Pártay, Lívia, Jedlovszky, Pál

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 279 KB

english, 2005

15

Structure of the Liquid−Vapor Interface of Water−Methanol Mixtures as Seen from Monte Carlo Simulations

Pártay, Lívia, Jedlovszky, Pál, Vincze, Árpád, Horvai, George

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 640 KB

english, 2005

16

Morphology of Bile Salt Micelles as Studied by Computer Simulation Methods

Pártay, Lívia B., Sega, Marcello, Jedlovszky, Pál

Journal:

Year:

2007

Language:

english

File:

PDF, 520 KB

english, 2007

17

Counterion and Surface Density Dependence of the Adsorption Layer of Ionic Surfactants at the Vapor−Aqueous Solution Interface: A Computer Simulation Study

Hantal, György, Pártay, Lívia B., Varga, Imre, Jedlovszky, Pál, Gilányi, Tibor

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 164 KB

english, 2007

18

Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system

Pártay, Lívia B., Horvai, George, Jedlovszky, Pál

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.25 MB

english, 2008

19

Nested sampling for materials: The case of hard spheres

Pártay, Lívia B., Bartók, Albert P., Csányi, Gábor

Journal:

Physical Review E

Year:

2014

Language:

english

File:

PDF, 2.17 MB

english, 2014

20

Determination of the Adsorption Isotherm of Methanol on the Surface of Ice. An Experimental and Grand Canonical Monte Carlo Simulation Study

Jedlovszky, Pál, Pártay, Lívia, Hoang, Paul N. M., Picaud, Sylvain, von Hessberg, Philipp, Crowley, John N.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 533 KB

english, 2006

21

Determining pressure-temperature phase diagrams of materials

Baldock, Robert J. N., Pártay, Lívia B., Bartók, Albert P., Payne, Michael C., Csányi, Gábor

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 494 KB

english, 2016

22

Polytypism in the ground state structure of the Lennard-Jonesium

Pártay, Lívia B., Ortner, Christoph, Bartók, Albert P., Pickard, Chris J., Csányi, Gábor

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 5.00 MB

english, 2017

23

Constant-pressure nested sampling with atomistic dynamics

Baldock, Robert J. N., Bernstein, Noam, Salerno, K. Michael, Pártay, Lívia B., Csányi, Gábor

Journal:

Physical Review E

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

24

Publisher's Note: Constant-pressure nested sampling with atomistic dynamics [Phys. Rev. E 96 , 043311 (2017)]

Baldock, Robert J. N., Bernstein, Noam, Salerno, K. Michael, Pártay, Lívia B., Csányi, Gábor

Journal:

Physical Review E

Year:

2017

File:

PDF, 32 KB

2017

25

On the performance of interatomic potential models of iron: Comparison of the phase diagrams

Pártay, Lívia B.

Journal:

Computational Materials Science

Year:

2018

Language:

english

File:

PDF, 770 KB

english, 2018

26

Direct computation of the quantum partition function by path-integral nested sampling

Szekeres, Bela, Partay, Livia B, Matyus, Edit

Journal:

Journal of Chemical Theory and Computation

Year:

2018

Language:

english

File:

PDF, 478 KB

english, 2018

27

Thermodynamics and the Potential Energy Landscape: Case Study of Small Water Clusters

Dorrell, Jordan, Bartok-Partay, Livia

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 8.47 MB

2019