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Number of items: 19.
Journal Article
Unglert, N., Carrete, J., Pártay, Lívia B. and Madsen, G. K. H. (2023) Neural-network force field backed nested sampling : study of the silicon p−T phase diagram. Physical Review Materials, 7 (12). 123804 . doi:10.1103/PhysRevMaterials.7.123804 ISSN 2475-9953.
Marchant, George A., Caro, Miguel A., Karasulu, Bora and Pártay, Lívia B. (2023) Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials. npj Computational Materials, 9 . 131. doi:10.1038/s41524-023-01081-w ISSN 2057-3960.
Kloppenburg, Jan, Bartok-Partay, Livia, Jónsson, Hannes and Caro , Miguel A. (2023) A general-purpose machine learning Pt interatomic potential for an accurate description of bulk, surfaces and nanoparticles. Journal of Chemical Physics, 58 (13). 134704 . doi:10.1063/5.0143891 ISSN 0021-9606.
Bartok-Partay, Livia and Hantal, György (2022) Stability of the high-density Jagla liquid in 2D : sensitivity to parameterisation. Soft Matter, 18 (28). pp. 5261-5270. doi:10.1039/D2SM00491G ISSN 1744-683X.
Ashton, Greg, Bernstein, Noam, Buchner, Johannes, Chen, Xi, Csányi, Gábor, Feroz, Farhan, Fowlie, Andrew, Griffiths, Matthew, Habeck, Michael, Handley, Will et al.
(2022)
Nested sampling for physical scientists.
Nature Reviews Methods Primers, 2
.
39.
doi:10.1038/s43586-022-00121-x
ISSN 2662-8449.
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 ISSN 1434-6028.
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 ISSN 0031-9007.
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 ISSN 2057-3960.
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 ISSN 1520-6106.
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 ISSN 1463-9076.
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 ISSN 1549-9618.
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 ISSN 0927-0256.
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 ISSN 2045-2322.
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 ISSN 1539-3755.
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 ISSN 1463-9076.
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 ISSN 1098-0121.
Conference Item
Marchant, George A. and Pártay, Lívia B. (2022) Nested sampling of materials’ potential energy surfaces : case study of Zirconium. In: 41st MaxEnt2022 Conference, Paris, France ; Hybrid, 18-22 Jul 2022. Published in: Physical Sciences Forum, 5 (1). doi:10.3390/psf2022005005
Journal Item
Pártay, Lívia B., Teich, Erin G. and Cersonsky, Rose K. (2023) Not yet defect-free : the current landscape for women in computational materials research. npj Computational Materials, 9 (1). 98. ISSN 2057-3960 doi:10.1038/s41524-023-01054-z
Dataset
Dorrell, Jordan and Pártay, Lívia B. (2020) Data for Pressure-temperature phase diagram of lithium, predicted by embedded atom model potentials. [Dataset]
This list was generated on Thu Mar 28 23:16:00 2024 GMT.