On the performance of interatomic potential models of iron: Comparison of the phase diagrams von Pártay, Lívia B.

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Diffusive nested sampling von Brewer, Brendon J., Pártay, Livia B., Csányi, Gábor

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

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

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

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

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Surface phase diagrams from nested sampling von Yang, Mingrui, Prtay, Livia B, Wexler, Robert B

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

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

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Percolation Transition in Supercritical Water: A Monte Carlo Simulation Study von Jedlovszky, Pál, Brovchenko, Ivan, Oleinikova, Alla

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Formation of mesoscopic water networks in aqueous systems von PARTAY, Livia B, JEDLOVSZKY, Pal, BROVCHENKO, Ivan, OLEINIKOVA, Alla

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Nested sampling for materials von Pártay, Livia B., Csányi, Gábor, Bernstein, Noam

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

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

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

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Machine-learned interatomic potentials for alloys and alloy phase diagrams von Rosenbrock, Conrad W., Gubaev, Konstantin, Shapeev, Alexander V., Pártay, Livia B., Bernstein, Noam, Csányi, Gábor, Hart, Gus L. W.

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Temperature and Pressure Dependence of the Properties of the Liquid−Liquid Interface. A Computer Simulation and Identification of the Truly Interfacial Molecules Investigation of t... von Pártay, Lívia B, Horvai, George, Jedlovszky, Pál

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

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Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis von Woodgate, Christopher D., Marchant, George A., Pártay, Livia B., Staunton, Julie B.

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Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials von Marchant, George A., Caro, Miguel A., Karasulu, Bora, Pártay, Livia B.

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