Dr Livia Bartók-Pártay

Associate Professor of Computational Chemistry

Livia.Bartok-Partay@warwick.ac.uk
+44 (0)24 765 73334
Dr Livia Bartók-Pártay Research GroupLink opens in a new window

About Me

Livia Bartók-Pártay is a theoretical chemist, using a range of computer simulation tools to model atomistic and molecular system, studying their structural and thermodynamic behaviour on the atomistic level. She is interested in developing novel computational techniques for studying phase transitions and predicting stable crystalline structures, both in clusters and in condensed phases, using classical interatomic potential models. She also works on modelling systems of nanochemical interest: surfaces and interfaces, adsorption phenomena and aggregation behaviour, focusing on characterising surface particles at the liquid/vapour interface in molecular dynamics simulations.

Groups at Warwick

Dr Livia Bartók-Pártay Research GroupLink opens in a new windowLink opens in a new window

Biography

October 2019– Assistant Professor, Department of Chemistry, University of Warwick, Coventry, UK and January 2020 - EPSRC Early Career Fellow
August 2016–September 2019 Dorothy Hodgkin Research Fellow of the Royal Society, Department of Chemistry, University of Reading, Reading, UK
October 2014–July 2016 Dorothy Hodgkin Research Fellow of the Royal Society, Department of Chemistry, University of Cambridge, Cambridge, UK
October 2009–September 2014, Junior Research Fellow, St Catharine’s College, Cambridge, UK
August 2008–April 2009, Eötvös scholarship, University of Cambridge, Cambridge, UK. Working with Prof. David Wales at the Department of Chemistry and Prof. Gábor Csányi at the Engineering Department
July–August 2007, HPC-Europa scholarship, EPCC, Edinburgh, UK

2009 PhD in Chemistry, Eötvös Loránd University, Budapest, Hungary. ‘Colloid chemical applications of computer simulation methods’, Supervisor: Dr Pál Jedlovszky.
MSc in Chemistry. 2006, Eötvös Loránd University University, Budapest, Hungary. ‘Computer simulation of the aggergation behaviour of bile acid salts in aqueous solution’ Supervisor: Dr Pál Jedlovszky.
2001–2006 Eötvös Loránd University University, Budapest, Hungary.

Prizes/Awards

2008 L’Oreal-UNESCO Award For Women in Science (Hungary)

2005 Scholarship of the Hungarian Republic

2005 Pro Scientia Gold Medal

Current Projects Research interests Teaching and supervision Publications

Recent Publications

Nested sampling for physical scientists, Link opens in a new windowLink opens in a new win Ashton et al. NATURE REV. METH. PRIMERS , 2, 39 (2022)
Stability of the high-density Jagla liquid in 2D: sensitivity to parameterisationLink opens in a new window, Link opens in a new w,iPártay LB, Hantal G, SOFT MATTER, 18, 5261 (2022)
Nested sampling for materialsLink opens in a new window, Link opens in a new w,iPártay LB, Csányi G, Bernstein N. EUR. PHYS. J. B , 94, 159 (2021)
Insight into liquid polymorphism from the complex phase behaviour of a simple model,Link opens in a new window Bartók AP, Hantal G, Pártay LB, PHYS. REV. LETT. 127, 015701 (2021)
Thermodynamics and the Potential Energy Landscape: Case Study of Small Water Clusters, Link opens in a new windowLink opens in a new windowDorrell J, Pártay LB. PHYS. CHEM. CHEM. PHYS., 21, 7305 (2019)
Direct computation of the quantum partition function by path-integral nested sampling, Szekeres B, Pártay LB, Mátyus E. J. CHEM. THEORY. COMP., 14, 4353 (2018)
Thermodynamics of CuPt nanoalloys, Rossi K, Pártay LB, Csányi G, Baletto F. SCIENTIFIC REPORTS, 8, 9150 (2018)
On the performance of interatomic potential models of iron: Comparison of the phase diagrams, Pártay LB. COMP. MAT. SCI. 149, 153-157 (2018)
Constant-pressure nested sampling with atomistic dynamics, Baldock RJN, Bernstein N, Salerno KM, Pártay LB, Csányi G. PHYS. REV. E 96, 043311 (2017)
Polytypism in the ground state structure of the Lennard-Jonesium, Pártay LB, Ortner C, Bartók AP, Pickard CJ, Csányi G. PHYS. CHEM. CHEM. PHYS. 19, 19369 (2017)
Determining pressure-temperature phase diagrams of materials, Baldock RJN, Pártay LB, Bartók AP, Payne MC, Csányi G. PHYS. REV. B 93, 174108 (2016)
Nested sampling for materials: The case of hard spheres, Pártay LB, Bartók AP, Csányi G. PHYS. REV. E 89, 022302 (2014)

Further PublicationsLink opens in a new window