Efficient Sampling of Atomic Configurational Spaces
Pártay, Lívia B, Bartók, Albert P, Csányi, Gábor
Published in The journal of physical chemistry. B (19.08.2010)
Published in The journal of physical chemistry. B (19.08.2010)
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Journal Article
new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid-vapor interface of water
Pártay, Lívia B, Hantal, György, Jedlovszky, Pál, Vincze, Árpád, Horvai, George
Published in Journal of computational chemistry (30.04.2008)
Published in Journal of computational chemistry (30.04.2008)
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Journal Article
Molecular Aggregates in Aqueous Solutions of Bile Acid Salts. Molecular Dynamics Simulation Study
Pártay, Lívia B, Jedlovszky, Pál, Sega, Marcello
Published in The journal of physical chemistry. B (23.08.2007)
Published in The journal of physical chemistry. B (23.08.2007)
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Journal Article
Molecular level properties of the free water surface and different organic liquid/water interfaces, as seen from ITIM analysis of computer simulation results
Hantal, György, Darvas, Mária, Pártay, Lívia B, Horvai, George, Jedlovszky, Pál
Published in Journal of physics. Condensed matter (21.07.2010)
Published in Journal of physics. Condensed matter (21.07.2010)
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Journal Article
Conference Proceeding
Structure of the Liquid−Vapor Interface of Water−Acetonitrile Mixtures As Seen from Molecular Dynamics Simulations and Identification of Truly Interfacial Molecules Analysis
Pártay, Lívia B, Jedlovszky, Pál, Horvai, George
Published in Journal of physical chemistry. C (22.10.2009)
Published in Journal of physical chemistry. C (22.10.2009)
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Journal Article
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
Published in The journal of physical chemistry. B (22.02.2007)
Published in The journal of physical chemistry. B (22.02.2007)
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Journal Article
Free-Energy Profile of Small Solute Molecules at the Free Surfaces of Water and Ice, as Determined by Cavity Insertion Widom Calculations
Pártay, Lívia B, Jedlovszky, Pál, Hoang, Paul N. M, Picaud, Sylvain, Mezei, Mihaly
Published in Journal of physical chemistry. C (05.07.2007)
Published in Journal of physical chemistry. C (05.07.2007)
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Journal Article
Thermodynamics and the potential energy landscape: case study of small water clusters
Dorrell, Jordan, B Pártay, Livia
Published in Physical chemistry chemical physics : PCCP (03.04.2019)
Published in Physical chemistry chemical physics : PCCP (03.04.2019)
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Journal Article
Structural and thermodynamic properties of different phases of supercooled liquid water
Jedlovszky, Pál, Pártay, Lívia B, Bartók, Albert P, Voloshin, Vladimir P, Medvedev, Nikolai N, Garberoglio, Giovanni, Vallauri, Renzo
Published in The Journal of chemical physics (28.06.2008)
Published in The Journal of chemical physics (28.06.2008)
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Journal Article
Nested sampling for materials
Pártay, Livia B., Csányi, Gábor, Bernstein, Noam
Published in The European physical journal. B, Condensed matter physics (01.08.2021)
Published in The European physical journal. B, Condensed matter physics (01.08.2021)
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Journal Article
Surface phase diagrams from nested sampling
Yang, Mingrui, Prtay, Livia B, Wexler, Robert B
Published in Physical chemistry chemical physics : PCCP (08.05.2024)
Published in Physical chemistry chemical physics : PCCP (08.05.2024)
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Journal Article