2019

Dorrell, J. and Partay, L. B. (2019) Thermodynamics and the potential energy landscape: case study of small water clusters. Physical Chemistry Chemical Physics, 21. pp. 7305-7312. ISSN 1463-9076 doi: https://doi.org/10.1039/C9CP00474B

2018

Szekeres, B., Partay, L. B. and Mátyus, E. (2018) Direct computation of the quantum partition function by path-integral nested sampling. Journal of Chemical Theory and Computation, 14 (8). pp. 4353-4259. ISSN 1549-9626 doi: https://doi.org/10.1021/acs.jctc.8b00368

Bartok-Partay, L. (2018) On the performance of interatomic potential models of iron: comparison of the phase diagrams. Computational Materials Science, 149. pp. 153-157. ISSN 0927-0256 doi: https://doi.org/10.1016/j.commatsci.2018.03.026

Rossi, K., Partay, L., Csanyi, G. and Baletto, F. (2018) Thermodynamics of CuPt nanoalloys. Scientific Reports, 8. 9150. ISSN 2045-2322 doi: https://doi.org/10.1038/s41598-018-27308-1

2017

Baldock, R. J. N., Bernstein, N., Salerno, K. M., Partay, L. B. and Csanyi, G. (2017) Constant-pressure nested sampling with atomistic dynamics. Physical Review E, 96 (4). 043311. ISSN 1539-3755 doi: https://doi.org/10.1103/PhysRevE.96.043311

Pártay, L. B., Ortner, C., Bartók, A. P., Pickard, C. J. and Csányi, G. (2017) Polytypism in the ground state structure of the Lennard-Jonesium. Physical Chemistry Chemical Physics, 19 (29). pp. 19369-19376. ISSN 1463-9076 doi: https://doi.org/10.1039/c7cp02923c

2016

Baldock, R. J. N., Partay, L. B., Bartok, A. P., Payne, M. C. and Csanyi, G. (2016) Determining pressure-temperature phase diagrams of materials. Physical Review B, 93. 174108. ISSN 1098-0121 doi: https://doi.org/10.1103/PhysRevB.93.174108

2014

Partay, L. B., Bartok, A. P. and Csanyi, G. (2014) Nested sampling for materials: the case of hard spheres. Physical Review E, 89. 022302. ISSN 1539-3755 doi: https://doi.org/10.1103/PhysRevE.89.022302