Publications by authors named "Livia B Partay"

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Adsorbate phase transitions on nanoclusters from nested sampling.
Thanawitch Chatbipho, Ray Yang, Robert B Wexler, Livia B Pártay

J Chem Phys· November 2025

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Surface phase diagrams from nested sampling.
Mingrui Yang, Livia B Pártay, Robert B Wexler

Phys Chem Chem Phys· May 2024

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Not yet defect-free: the current landscape for women in computational materials research.
Livia B Pártay, Erin G Teich, Rose K Cersonsky

NPJ Comput Mater· June 2023

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A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles.
Jan Kloppenburg, Livia B Pártay, Hannes Jónsson, Miguel A Caro

J Chem Phys· April 2023

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Stability of the high-density Jagla liquid in 2D: sensitivity to parameterisation.
Livia B Pártay, György Hantal

Soft Matter· July 2022

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Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model.
Albert P Bartók, György Hantal, Livia B Pártay

Phys Rev Lett· July 2021

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Pressure-Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials.
Jordan Dorrell, Livia B Pártay

J Phys Chem B· July 2020

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Thermodynamics and the potential energy landscape: case study of small water clusters.
Jordan Dorrell, Livia B Pártay

Phys Chem Chem Phys· April 2019

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Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling.
Béla Szekeres, Lívia B Pártay, Edit Mátyus

J Chem Theory Comput· August 2018

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Constant-pressure nested sampling with atomistic dynamics.
Robert J N Baldock, Noam Bernstein, K Michael Salerno, Lívia B Pártay, Gábor Csányi

Phys Rev E· October 2017

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Polytypism in the ground state structure of the Lennard-Jonesium.
Lívia B Pártay, Christoph Ortner, Albert P Bartók, Chris J Pickard, Gábor Csányi

Phys Chem Chem Phys· July 2017

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Nested sampling for materials: the case of hard spheres.
Lívia B Pártay, Albert P Bartók, Gábor Csányi

Phys Rev E Stat Nonlin Soft Matter Phys· February 2014

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Efficient sampling of atomic configurational spaces.
Lívia B Pártay, Albert P Bartók, Gábor Csányi

J Phys Chem B· August 2010

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Molecular level properties of the free water surface and different organic liquid/water interfaces, as seen from ITIM analysis of computer simulation results.
György Hantal, Mária Darvas, Lívia B Pártay, George Horvai, Pál Jedlovszky

J Phys Condens Matter· July 2010

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Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods.
Lívia B Pártay, Marcello Sega, Pál Jedlovszky

Langmuir· October 2008

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Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system.
Lívia B Pártay, George Horvai, Pál Jedlovszky

Phys Chem Chem Phys· August 2008

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Structural and thermodynamic properties of different phases of supercooled liquid water.
Pál Jedlovszky, Lívia B Pártay, Albert P Bartók, Vladimir P Voloshin, Nikolai N Medvedev

J Chem Phys· June 2008

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Properties of free surface of water-methanol mixtures. Analysis of the truly interfacial molecular layer in computer simulation.
Lívia B Partay, Pal Jedlovszky, Arpad Vincze, George Horvai

J Phys Chem B· May 2008

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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, Arpád Vincze, George Horvai

J Comput Chem· April 2008

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Morphology of bile salt micelles as studied by computer simulation methods.
Lívia B Pártay, Marcello Sega, Pál Jedlovszky

Langmuir· November 2007

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Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study.
Lívia B Pártay, Pál Jedlovszky, Marcello Sega

J Phys Chem B· August 2007

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Percolation transition in supercritical water: a Monte Carlo simulation study.
Lívia B Pártay, Pál Jedlovszky, Ivan Brovchenko, Alla Oleinikova

J Phys Chem B· July 2007

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Structure of coexisting liquid phases of supercooled water: analogy with ice polymorphs.
Pál Jedlovszky, Lívia B Pártay, Albert P Bartók, Giovanni Garberoglio, Renzo Vallauri

J Chem Phys· June 2007

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Adsorption of octyl cyanide at the free water surface as studied by Monte Carlo simulation.
Pal Jedlovszky, Lívia B Pártay

J Phys Chem B· May 2007

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Formation of mesoscopic water networks in aqueous systems.
Lívia B Pártay, Pál Jedlovszky, Ivan Brovchenko, Alla Oleinikova

Phys Chem Chem Phys· March 2007

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