LP
Lívia B. Pártay
cond-mat.mtrl-scicond-mat.stat-mechphysics.comp-phphysics.chem-phModels, Chemicalastro-ph.IMComputer SimulationMaterials sciencestat.COastro-ph.CO
On Valency
published · living versionsW_f7cvwy93·v1 · currentpublished
Determining pressure-temperature phase diagrams of materials
with Robert J. N. Baldock, Albert P. Bartók, Michael C. Payne, Gábor Csányi
1 version
Preprints & journals
49 papers in the corpus · 2005–2026Benchmarking empirical and machine-learned interatomic potentials using phase diagram predictions for Lead2605.16018v1 · Tom Hellyar, Pascal T. Salzbrenner, Peter I. C. Cooke et al.2026 · 0 citationsarXiv
Autonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesium.41567369 · Fletcher, Vincent G, Bartók, Albert P, Pártay, Livia B2026 · 3 citationsnpj computational materials. 2026;12(1):36
Adsorbate phase transitions on nanoclusters from nested sampling.41181964 · Chatbipho, Thanawitch, Yang, Ray, Wexler, Robert B et al.2025 · 3 citationsThe Journal of chemical physics. 2025;163(17)
Replica Exchange Nested Sampling.40707037 · Unglert, N, Pártay, L B, Madsen, G K H2025 · 5 citationsJournal of chemical theory and computation. 2025;21(15):7304-7319
BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques2505.05393v2 · Hubert J. Naguszewski, Livia B. P'artay, David Quigley et al.2025 · 7 citationsJournal of Open Source Software 10(116), 8346 (2025)
Phase transitions and cluster structures of the new finite range Lennard-Jones like model2407.14688v1 · Omar-Farouk Adesida, Sebastian Havens, Livia B. Partay2024 · 0 citationsarXiv
Surface phase diagrams from nested sampling.38659377 · Yang, Mingrui, Pártay, Livia B, Wexler, Robert B2024 · 17 citationsPhysical chemistry chemical physics : PCCP. 2024;26(18):13862-13874
Structure, short-range order, and phase stability of the AlCrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis2404.13173v2 · Christopher D. Woodgate, George A. Marchant, Livia B. P'artay et al.2024 · 24 citationsnpj Comput. Mater. 10, 271 (2024)
Neural-Network Force Field Backed Nested Sampling: Study of the Silicon p-T Phase Diagram2308.11426v1 · N. Unglert, J. Carrete, L. B. P'artay et al.2023 · 4 citationsarXiv
A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces, and nanoparticles.37031153 · Kloppenburg, Jan, Pártay, Livia B, Jónsson, Hannes et al.2023 · 21 citationsThe Journal of chemical physics. 2023;158(13):134704
Not yet defect-free: the current landscape for women in computational materials research.37305611 · Pártay, Livia B, Teich, Erin G, Cersonsky, Rose K2023 · 3 citationsnpj computational materials. 2023;9(1):98
Carbon phase diagram with empirical and machine learned interatomic potentials2208.09692v1 · George Marchant, Bora Karasulu, Livia B. Partay2022 · 0 citationsarXiv
Stability of the high-density Jagla liquid in 2D: sensitivity to parameterisation.35786745 · Pártay, Livia B, Hantal, György2022 · 2 citationsSoft matter. 2022;18(28):5261-5270
Nested sampling for physical scientists2205.15570v1 · Greg Ashton, Noam Bernstein, Johannes Buchner et al.2022 · 159 citationsNature Reviews Methods Primers volume 2, Article number: 39 (2022)
Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple Model.34270313 · Bartók, Albert P, Hantal, György, Pártay, Livia B2021 · 12 citationsPhysical review letters. 2021;127(1):015701
Pressure-Temperature Phase Diagram of Lithium, Predicted by Embedded Atom Model Potentials.32543865 · Dorrell, Jordan, Pártay, Livia B2020 · 23 citationsThe journal of physical chemistry. B. 2020;124(28):6015-6023
Machine-learned Interatomic Potentials for Alloys and Alloy Phase Diagrams1906.07816v2 · Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev et al.2019 · 148 citationsarXiv
Thermodynamics and the potential energy landscape: case study of small water clusters.30892325 · Dorrell, Jordan, B Pártay, Livia2019 · 12 citationsPhysical chemistry chemical physics : PCCP. 2019;21(14):7305-7312
Relaxation Augmented Free Energy Perturbation1811.09707v3 · Ying-Chih Chiang, Livia B. P'artay, Guanglian Li et al.2018 · 0 citationsarXiv
Author Correction: Thermodynamics of CuPt nanoalloys.30087376 · Rossi, K, Pártay, L B, Csányi, G et al.2019 · 1 citationScientific reports. 2018;8(1):11956
Direct Computation of the Quantum Partition Function by Path-Integral Nested Sampling.29944376 · Szekeres, Béla, Pártay, Lívia B, Mátyus, Edit2018 · 12 citationsJournal of chemical theory and computation. 2018;14(8):4353-4359
Thermodynamics of CuPt nanoalloys.29904180 · Rossi, K, Pártay, L B, Csányi, G et al.2019 · 30 citationsScientific reports. 2018;8(1):9150
On the performance of interatomic potential models of iron: comparison of the phase diagrams1803.08400v1 · Livia B. Partay2018 · 24 citationsComputational Materials Science, 149, 153-157, 2018
Constant-pressure nested sampling with atomistic dynamics.29347557 · Baldock, Robert J N, Bernstein, Noam, Salerno, K Michael et al.2018 · 45 citationsPhysical review. E. 2017;96(4-1):043311
Polytypism in the ground state structure of the Lennard-Jonesium.28707687 · Pártay, Lívia B, Ortner, Christoph, Bartók, Albert P et al.2018 · 29 citationsPhysical chemistry chemical physics : PCCP. 2017;19(29):19369-19376
Determining pressure-temperature phase diagrams of materials1503.03404v3 · Robert J. N. Baldock, L'ivia B. P'artay, Albert P. Bart'ok et al.2015 · 68 citationsPhys. Rev. B 93, 174108 (2016)on Valency
Nested sampling for materials: the case of hard spheres.25353467 · Pártay, Lívia B, Bartók, Albert P, Csányi, Gábor2015 · 70 citationsPhysical review. E, Statistical, nonlinear, and soft matter physics. 2014;89(2):022302
Efficient sampling of atomic configurational spaces.20701382 · Pártay, Lívia B, Bartók, Albert P, Csányi, Gábor2010 · 149 citationsThe journal of physical chemistry. B. 2010;114(32):10502-12
Molecular level properties of the free water surface and different organic liquid/water interfaces, as seen from ITIM analysis of computer simulation results.21399284 · Hantal, György, Darvas, Mária, Pártay, Lívia B et al.2011 · 59 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2010;22(28):284112
Diffusive Nested Sampling0912.2380v3 · Brendon J. Brewer, Livia B. P'artay, G'abor Cs'anyi2009 · 165 citationsStatistics and Computing, 2011, 21, 4, 649-656
Counterion binding in the aqueous solutions of bile acid salts, as studied by computer simulation methods.18767819 · Pártay, Lívia B, Sega, Marcello, Jedlovszky, Pál2008 · 24 citationsLangmuir : the ACS journal of surfaces and colloids. 2008;24(19):10729-36
Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl4 system.18688518 · Pártay, Lívia B, Horvai, George, Jedlovszky, Pál2008 · 53 citationsPhysical chemistry chemical physics : PCCP. 2008;10(32):4754-64
Structural and thermodynamic properties of different phases of supercooled liquid water.18601345 · Jedlovszky, Pál, Pártay, Lívia B, Bartók, Albert P et al.2008 · 33 citationsThe Journal of chemical physics. 2008;128(24):244503
A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid-vapor interface of water.17963228 · Pártay, Lívia B, Hantal, György, Jedlovszky, Pál et al.2008 · 221 citationsJournal of computational chemistry. 2008;29(6):945-56
Properties of free surface of water-methanol mixtures. Analysis of the truly interfacial molecular layer in computer simulation.18393551 · Partay, Lívia B, Jedlovszky, Pal, Vincze, Arpad et al.2008 · 83 citationsThe journal of physical chemistry. B. 2008;112(17):5428-38
Morphology of bile salt micelles as studied by computer simulation methods.17944496 · Pártay, Lívia B, Sega, Marcello, Jedlovszky, Pál2008 · 94 citationsLangmuir : the ACS journal of surfaces and colloids. 2007;23(24):12322-8
Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study.17661512 · Pártay, Lívia B, Jedlovszky, Pál, Sega, Marcello2007 · 145 citationsThe journal of physical chemistry. B. 2007;111(33):9886-96
Structure of coexisting liquid phases of supercooled water: analogy with ice polymorphs.17614529 · Jedlovszky, Pál, Pártay, Lívia B, Bartók, Albert P et al.2007 · 10 citationsThe Journal of chemical physics. 2007;126(24):241103
Percolation transition in supercritical water: a Monte Carlo simulation study.17567064 · Pártay, Lívia B, Jedlovszky, Pál, Brovchenko, Ivan et al.2007 · 46 citationsThe journal of physical chemistry. B. 2007;111(26):7603-9
Adsorption of octyl cyanide at the free water surface as studied by Monte Carlo simulation.17487997 · Jedlovszky, Pal, Pártay, Lívia B2007 · 5 citationsThe journal of physical chemistry. B. 2007;111(21):5885-95
Counterion and surface density dependence of the adsorption layer of ionic surfactants at the vapor-aqueous solution interface: a computer simulation study.17263573 · Hantal, György, Partay, Lívia B, Varga, Imre et al.2007 · 49 citationsThe journal of physical chemistry. B. 2007;111(7):1769-74
Formation of mesoscopic water networks in aqueous systems.17347707 · Pártay, Lívia B, Jedlovszky, Pál, Brovchenko, Ivan et al.2007 · 43 citationsPhysical chemistry chemical physics : PCCP. 2007;9(11):1341-6
Determination of the adsorption isotherm of methanol on the surface of ice. An experimental and grand canonical Monte Carlo simulation study.17117883 · Jedlovszky, Pál, Pártay, Lívia, Hoang, Paul N M et al.2007 · 75 citationsJournal of the American Chemical Society. 2006;128(47):15300-9
Development of a new polarizable potential model of hydrogen fluoride and comparison with other effective models in liquid and supercritical states.16709123 · Pártay, Lívia, Jedlovszky, Pál, Vallauri, Renzo2007 · 12 citationsThe Journal of chemical physics. 2006;124(18):184504
Structure of the liquid-vapor interface of water-methanol mixtures as seen from Monte Carlo simulations.16853652 · Pártay, Lívia, Jedlovszky, Pál, Vincze, Arpád et al.2007 · 38 citationsThe journal of physical chemistry. B. 2005;109(43):20493-503
Effect of cholesterol on the properties of phospholipid membranes. 4. Interatomic voids.16853097 · Alinchenko, Marina G, Voloshin, Vladimir P, Medvedev, Nikolai N et al.2007 · 48 citationsThe journal of physical chemistry. B. 2005;109(34):16490-502
Line of percolation in supercritical water.16050754 · Pártay, Lívia, Jedlovszky, Pál2007 · 53 citationsThe Journal of chemical physics. 2005;123(2):24502
Structure of the acetone liquid-vapor interface as seen from Monte Carlo simulations.16852482 · Pártay, Lívia, Jedlovszky, Pál, Horvai, George2007 · 19 citationsThe journal of physical chemistry. B. 2005;109(24):12014-9
Calculation of the hydration free energy difference between pyridine and its methyl-substituted derivatives by computer simulation methods.16851946 · Partay, Lívia, Jedlovszky, Pal, Jancsó, Gabor2007 · 11 citationsThe journal of physical chemistry. B. 2005;109(16):8097-102
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