2021

Bartok-Partay, Livia, Csányi, Gábor and Bernstein, Noam (2021) Nested sampling for materials. The European Physical Journal B, 94 . 159. doi:10.1140/epjb/s10051-021-00172-1

Bartók, Albert P., Hantal, György and Pártay, Lívia B. (2021) Insight into liquid polymorphism from the complex phase behavior of a simple model. Physical Review Letters, 127 (1). doi:10.1103/PhysRevLett.127.015701

Rosenbrock, Conrad W., Gubaev, Konstantin, Shapeev, Alexander V., Pártay, Lívia B., Bernstein, Noam, Csányi, Gábor and Hart, Gus L. W. (2021) Machine-learned interatomic potentials for alloys and alloy phase diagrams. npj Computational Materials, 7 (1). 24. doi:10.1038/s41524-020-00477-2

2020

Dorrell, Jordan and Pártay, Lívia B. (2020) Pressure–temperature phase diagram of lithium, predicted by embedded atom model potentials. The Journal of Physical Chemistry B, 124 (28). pp. 6015-6023. doi:10.1021/acs.jpcb.0c03882

Bartok-Partay, Livia and Dorrell, Jordan (2020) Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials. [Dataset]

2019

Dorrell, Jordan and Pártay, Lívia B. (2019) Thermodynamics and the potential energy landscape : case study of small water clusters. Physical Chemistry Chemical Physics, 21 (14). pp. 7305-7312. doi:10.1039/C9CP00474B

2018

Szekeres, Béla, Pártay, Lívia B. and Mátyus, Edit (2018) Direct computation of the quantum partition function by path-integral nested sampling. Journal of Chemical Theory and Computation, 14 (8). pp. 4353-4359. doi:10.1021/acs.jctc.8b00368

Bartok-Partay, Livia (2018) On the performance of interatomic potential models of iron : comparison of the phase diagrams. Computational Materials Science, 149 . pp. 153-157. doi:10.1016/j.commatsci.2018.03.026

Rossi, K., Pártay, Lívia B., Csányi, G. and Baletto, F. (2018) Thermodynamics of CuPt nanoalloys. Scientific Reports, 8 (1). 9150. doi:10.1038/s41598-018-27308-1

2017

Baldock, Robert J. N., Bernstein, Noam, Salerno, K. Michael, Pártay, Lívia B. and Csányi, Gábor (2017) Constant-pressure nested sampling with atomistic dynamics. Physical Review E, 96 (4). 043311. doi:10.1103/PhysRevE.96.043311

Pártay, Lívia B., Ortner, Christoph, Bartók, Albert P., Pickard, Chris J. and Csányi, Gábor (2017) Polytypism in the ground state structure of the Lennard-Jonesium. Physical Chemistry Chemical Physics, 19 . pp. 19369-19376. doi:10.1039/c7cp02923c

2016

Baldock, Robert J. N., Pártay, Lívia B., Bartók, Albert P., Payne, Michael C. and Csányi, Gábor (2016) Determining pressure-temperature phase diagrams of materials. Physical Review B (Condensed Matter and Materials Physics), 93 (17). 174108. doi:10.1103/PhysRevB.93.174108