| Promoting transparency and reproducibility in enhanced molecular simulations M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ... Nature methods 16 (8), 670-673, 2019 | 121 | 2019 |
| Enhancing entropy and enthalpy fluctuations to drive crystallization in atomistic simulations PM Piaggi, O Valsson, M Parrinello Physical review letters 119 (1), 015701, 2017 | 47 | 2017 |
| Hydrogen diffusion and trapping in nanocrystalline tungsten PM Piaggi, EM Bringa, RC Pasianot, N Gordillo, M Panizo-Laiz, J Del Río, ... Journal of Nuclear Materials 458, 233-239, 2015 | 44 | 2015 |
| Molecular dynamics simulations of liquid silica crystallization H Niu, PM Piaggi, M Invernizzi, M Parrinello Proceedings of the National Academy of Sciences 115 (21), 5348-5352, 2018 | 43 | 2018 |
| Entropy based fingerprint for local crystalline order PM Piaggi, M Parrinello The Journal of chemical physics 147 (11), 114112, 2017 | 31 | 2017 |
| H trapping and mobility in nanostructured tungsten grain boundaries: a combined experimental and theoretical approach C González, M Panizo-Laiz, N Gordillo, CL Guerrero, E Tejado, F Munnik, ... Nuclear Fusion 55 (11), 113009, 2015 | 28 | 2015 |
| Predicting polymorphism in molecular crystals using orientational entropy PM Piaggi, M Parrinello Proceedings of the National Academy of Sciences 115 (41), 10251-10256, 2018 | 27 | 2018 |
| Ab initio phase diagram and nucleation of gallium H Niu, L Bonati, PM Piaggi, M Parrinello Nature communications 11 (1), 1-9, 2020 | 26 | 2020 |
| A variational approach to nucleation simulation PM Piaggi, O Valsson, M Parrinello Faraday discussions 195, 557-568, 2017 | 16 | 2017 |
| A cannibalistic approach to grand canonical crystal growth T Karmakar, PM Piaggi, C Perego, M Parrinello Journal of chemical theory and computation 14 (5), 2678-2683, 2018 | 15 | 2018 |
| Atomistic mechanism of the nucleation of methylammonium lead iodide perovskite from solution P Ahlawat, MI Dar, P Piaggi, M Grätzel, M Parrinello, U Rothlisberger Chemistry of Materials 32 (1), 529-536, 2019 | 14 | 2019 |
| Calculation of phase diagrams in the multithermal-multibaric ensemble PM Piaggi, M Parrinello The Journal of chemical physics 150 (24), 244119, 2019 | 12* | 2019 |
| Multithermal-multibaric molecular simulations from a variational principle PM Piaggi, M Parrinello Physical review letters 122 (5), 050601, 2019 | 10 | 2019 |
| Unified approach to enhanced sampling M Invernizzi, PM Piaggi, M Parrinello Physical Review X 10 (4), 041034, 2020 | 8 | 2020 |
| Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations PM Piaggi, R Car The Journal of chemical physics 152 (20), 204116, 2020 | 8 | 2020 |
| Naphthalene crystal shape prediction from molecular dynamics simulations Z Bjelobrk, PM Piaggi, T Weber, T Karmakar, M Mazzotti, M Parrinello CrystEngComm 21 (21), 3280-3288, 2019 | 8 | 2019 |
| Searching for entropically stabilized phases: The case of silver iodide D Mendels, J McCarty, PM Piaggi, M Parrinello The Journal of Physical Chemistry C 122 (3), 1786-1790, 2018 | 8 | 2018 |
| Signatures of a liquid–liquid transition in an ab initio deep neural network model for water TE Gartner, L Zhang, PM Piaggi, R Car, AZ Panagiotopoulos, ... Proceedings of the National Academy of Sciences 117 (42), 26040-26046, 2020 | 5 | 2020 |
| Molecular dynamics simulations of crystal nucleation from solution at constant chemical potential T Karmakar, PM Piaggi, M Parrinello Journal of chemical theory and computation 15 (12), 6923-6930, 2019 | 5 | 2019 |
| Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion M Addicoat, CS Adjiman, M Arhangelskis, GJO Beran, D Bowskill, ... Faraday discussions 211, 325-381, 2018 | 5 | 2018 |
michele parrinelloDepartment of ChemistryEmail verificata su phys.chem.ethz.ch
