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

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

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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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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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Efficient Sampling of Atomic Configurational Spaces von Pártay, Lívia B, Bartók, Albert P, Csányi, Gábor

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new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid-vapor interface of water von Pártay, Lívia B, Hantal, György, Jedlovszky, Pál, Vincze, Árpád, Horvai, George

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Morphology of Bile Salt Micelles as Studied by Computer Simulation Methods von Pártay, Lívia B, Sega, Marcello, Jedlovszky, Pál

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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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Counterion Binding in the Aqueous Solutions of Bile Acid Salts, as Studied by Computer Simulation Methods von Pártay, Lívia B, Sega, Marcello, Jedlovszky, Pál

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

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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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Determining pressure-temperature phase diagrams of materials von Baldock, Robert J. N., Pártay, Lívia B., Bartók, Albert P., Payne, Michael C., Csányi, Gábor

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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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Counterion and Surface Density Dependence of the Adsorption Layer of Ionic Surfactants at the Vapor−Aqueous Solution Interface:  A Computer Simulation Study von Hantal, György, Pártay, Lívia B, Varga, Imre, Jedlovszky, Pál, Gilányi, Tibor

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Free-Energy Profile of Small Solute Molecules at the Free Surfaces of Water and Ice, as Determined by Cavity Insertion Widom Calculations von Pártay, Lívia B, Jedlovszky, Pál, Hoang, Paul N. M, Picaud, Sylvain, Mezei, Mihaly

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Adsorption of Octyl Cyanide at the Free Water Surface as Studied by Monte Carlo Simulation von Jedlovszky, Pál, Pártay, Lívia B

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