| A new method for determining the interfacial molecules and characterizing the surface roughness in computer simulations. Application to the liquid–vapor interface of water LB Pártay, G Hantal, P Jedlovszky, Á Vincze, G Horvai Journal of computational chemistry 29 (6), 945-956, 2008 | 224 | 2008 |
| Diffusive nested sampling BJ Brewer, LB Pártay, G Csányi Statistics and Computing 21, 649-656, 2011 | 174 | 2011 |
| Molecular aggregates in aqueous solutions of bile acid salts. Molecular dynamics simulation study LB Pártay, P Jedlovszky, M Sega The Journal of Physical Chemistry B 111 (33), 9886-9896, 2007 | 148 | 2007 |
| Nested sampling for physical scientists G Ashton, N Bernstein, J Buchner, X Chen, G Csányi, A Fowlie, F Feroz, ... Nature Reviews Methods Primers 2 (1), 39, 2022 | 125 | 2022 |
| Efficient sampling of atomic configurational spaces LB Pártay, AP Bartók, G Csányi The Journal of Physical Chemistry B 114 (32), 10502-10512, 2010 | 125 | 2010 |
| Machine-learned interatomic potentials for alloys and alloy phase diagrams CW Rosenbrock, K Gubaev, AV Shapeev, LB Pártay, N Bernstein, ... npj Computational Materials 7 (1), 24, 2021 | 121 | 2021 |
| Morphology of bile salt micelles as studied by computer simulation methods LB Pártay, M Sega, P Jedlovszky Langmuir 23 (24), 12322-12328, 2007 | 107 | 2007 |
| Determination of the adsorption isotherm of methanol on the surface of ice. An experimental and Grand Canonical Monte Carlo simulation study P Jedlovszky, L Pártay, PNM Hoang, S Picaud, P von Hessberg, ... Journal of the American Chemical Society 128 (47), 15300-15309, 2006 | 88 | 2006 |
| Properties of free surface of water− methanol mixtures. Analysis of the truly interfacial molecular layer in computer simulation LB Pártay, P Jedlovszky, Á Vincze, G Horvai The Journal of Physical Chemistry B 112 (17), 5428-5438, 2008 | 85 | 2008 |
| Determining pressure-temperature phase diagrams of materials RJN Baldock, LB Pártay, AP Bartók, MC Payne, G Csányi Physical Review B 93 (17), 174108, 2016 | 75 | 2016 |
| Molecular level properties of the free water surface and different organic liquid/water interfaces, as seen from ITIM analysis of computer simulation results G Hantal, M Darvas, LB Partay, G Horvai, P Jedlovszky Journal of Physics: Condensed Matter 22 (28), 284112, 2010 | 70 | 2010 |
| Molecular level structure of the liquid/liquid interface. Molecular dynamics simulation and ITIM analysis of the water-CCl 4 system LB Pártay, G Horvai, P Jedlovszky Physical Chemistry Chemical Physics 10 (32), 4754-4764, 2008 | 58 | 2008 |
| Line of percolation in supercritical water L Pártay, P Jedlovszky The Journal of chemical physics 123 (2), 2005 | 57 | 2005 |
| Percolation transition in supercritical water: A Monte Carlo simulation study LB Pártay, P Jedlovszky, I Brovchenko, A Oleinikova The Journal of Physical Chemistry B 111 (26), 7603-7609, 2007 | 53 | 2007 |
| Structure of the Liquid− Vapor Interface of Water− Acetonitrile Mixtures As Seen from Molecular Dynamics Simulations and Identification of Truly Interfacial Molecules Analysis LB Pártay, P Jedlovszky, G Horvai The Journal of Physical Chemistry C 113 (42), 18173-18183, 2009 | 52 | 2009 |
| Free-energy profile of small solute molecules at the free surfaces of water and ice, as determined by cavity insertion widom calculations LB Pártay, P Jedlovszky, PNM Hoang, S Picaud, M Mezei The Journal of Physical Chemistry C 111 (26), 9407-9416, 2007 | 52 | 2007 |
| Constant-pressure nested sampling with atomistic dynamics RJN Baldock, N Bernstein, KM Salerno, LB Pártay, G Csányi Physical Review E 96 (4), 043311, 2017 | 51 | 2017 |
| Counterion and surface density dependence of the adsorption layer of ionic surfactants at the vapor− aqueous solution interface: a computer simulation study G Hantal, LB Partay, I Varga, P Jedlovszky, T Gilányi The Journal of Physical Chemistry B 111 (7), 1769-1774, 2007 | 50 | 2007 |
| Formation of mesoscopic water networks in aqueous systems LB Pártay, P Jedlovszky, I Brovchenko, A Oleinikova Physical Chemistry Chemical Physics 9 (11), 1341-1346, 2007 | 50 | 2007 |
| Nested sampling for materials: The case of hard spheres LB Pártay, AP Bartók, G Csányi Physical Review E 89 (2), 022302, 2014 | 48 | 2014 |
Gabor CsanyiProfessor of Molecular Modelling, Engineering Laboratory, University of CambridgeVerified email at cam.ac.uk
