| Polymorphic transitions in single crystals: A new molecular dynamics method M Parrinello, A Rahman Journal of Applied physics 52 (12), 7182-7190, 1981 | 18943 | 1981 |
| Canonical sampling through velocity rescaling G Bussi, D Donadio, M Parrinello The Journal of chemical physics 126 (1), 2007 | 15934 | 2007 |
| Unified approach for molecular dynamics and density-functional theory R Car, M Parrinello Physical review letters 55 (22), 2471, 1985 | 14025 | 1985 |
| Escaping free-energy minima A Laio, M Parrinello Proceedings of the national academy of sciences 99 (20), 12562-12566, 2002 | 6135 | 2002 |
| Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach J VandeVondele, M Krack, F Mohamed, M Parrinello, T Chassaing, ... Computer Physics Communications 167 (2), 103-128, 2005 | 5419 | 2005 |
| Generalized neural-network representation of high-dimensional potential-energy surfaces J Behler, M Parrinello Physical review letters 98 (14), 146401, 2007 | 4458 | 2007 |
| Crystal structure and pair potentials: A molecular-dynamics study M Parrinello, A Rahman Physical review letters 45 (14), 1196, 1980 | 3946 | 1980 |
| Well-tempered metadynamics: a smoothly converging and tunable free-energy method A Barducci, G Bussi, M Parrinello Physical review letters 100 (2), 020603, 2008 | 2991 | 2008 |
| The nature of the hydrated excess proton in water D Marx, ME Tuckerman, J Hutter, M Parrinello Nature 397 (6720), 601-604, 1999 | 2001 | 1999 |
| A hybrid Gaussian and plane wave density functional scheme BG Lippert, JHM PARRINELLO Molecular Physics 92 (3), 477-488, 1997 | 1864 | 1997 |
| PLUMED: A portable plugin for free-energy calculations with molecular dynamics M Bonomi, D Branduardi, G Bussi, C Camilloni, D Provasi, P Raiteri, ... Computer Physics Communications 180 (10), 1961-1972, 2009 | 1842 | 2009 |
| Metadynamics A Barducci, M Bonomi, M Parrinello Wiley Interdisciplinary Reviews: Computational Molecular Science 1 (5), 826-843, 2011 | 1511 | 2011 |
| The nature and transport mechanism of hydrated hydroxide ions in aqueous solution ME Tuckerman, D Marx, M Parrinello Nature 417 (6892), 925-929, 2002 | 1075 | 2002 |
| Strain fluctuations and elastic constants M Parrinello, A Rahman The Journal of Chemical Physics 76 (5), 2662-2666, 1982 | 1022 | 1982 |
| Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water M Tuckerman, K Laasonen, M Sprik, M Parrinello The Journal of chemical physics 103 (1), 150-161, 1995 | 1001 | 1995 |
| Efficient Exploration of Reactive Potential Energy Surfaces<? format?> Using Car-Parrinello Molecular Dynamics M Iannuzzi, A Laio, M Parrinello Physical review letters 90 (23), 238302, 2003 | 948 | 2003 |
| Autoionization in liquid water PL Geissler, C Dellago, D Chandler, J Hutter, M Parrinello Science 291 (5511), 2121-2124, 2001 | 880 | 2001 |
| Predicting crystal structures: the Parrinello-Rahman method revisited R Martoňák, A Laio, M Parrinello Physical review letters 90 (7), 075503, 2003 | 865 | 2003 |
| On the quantum nature of the shared proton in hydrogen bonds ME Tuckerman, D Marx, ML Klein, M Parrinello Science 275 (5301), 817-820, 1997 | 861 | 1997 |
| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 788 | 2019 |
