| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 723 | 2019 |
| Ab initio phase diagram and nucleation of gallium H Niu, L Bonati, PM Piaggi, M Parrinello Nature communications 11 (1), 2654, 2020 | 166 | 2020 |
| Signatures of a liquid–liquid transition in an ab initio deep neural network model for water TE Gartner III, L Zhang, PM Piaggi, R Car, AZ Panagiotopoulos, ... Proceedings of the National Academy of Sciences 117 (42), 26040-26046, 2020 | 156 | 2020 |
| Entropy based fingerprint for local crystalline order PM Piaggi, M Parrinello The Journal of chemical physics 147 (11), 2017 | 131 | 2017 |
| 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 | 113 | 2018 |
| Enhancing entropy and enthalpy fluctuations to drive crystallization in atomistic simulations PM Piaggi, O Valsson, M Parrinello Physical review letters 119 (1), 015701, 2017 | 96 | 2017 |
| Unified approach to enhanced sampling M Invernizzi, PM Piaggi, M Parrinello Physical Review X 10 (4), 041034, 2020 | 91 | 2020 |
| Predicting polymorphism in molecular crystals using orientational entropy PM Piaggi, M Parrinello Proceedings of the National Academy of Sciences 115 (41), 10251-10256, 2018 | 77 | 2018 |
| Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional PM Piaggi, AZ Panagiotopoulos, PG Debenedetti, R Car Journal of Chemical Theory and Computation 17 (5), 3065-3077, 2021 | 66 | 2021 |
| Atomistic mechanism of the nucleation of methylammonium lead iodide perovskite from solution P Ahlawat, MI Dar, P Piaggi, M Gratzel, M Parrinello, U Rothlisberger Chemistry of Materials 32 (1), 529-536, 2019 | 60 | 2019 |
| 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 | 60 | 2015 |
| Homogeneous ice nucleation in an ab initio machine-learning model of water PM Piaggi, J Weis, AZ Panagiotopoulos, PG Debenedetti, R Car Proceedings of the National Academy of Sciences 119 (33), e2207294119, 2022 | 55 | 2022 |
| Liquid-liquid transition in water from first principles TE Gartner III, PM Piaggi, R Car, AZ Panagiotopoulos, PG Debenedetti Physical review letters 129 (25), 255702, 2022 | 51 | 2022 |
| 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 | 44 | 2015 |
| Calculation of phase diagrams in the multithermal-multibaric ensemble PM Piaggi, M Parrinello The Journal of Chemical Physics 150 (24), 2019 | 43 | 2019 |
| 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 | 40 | 2019 |
| Multithermal-multibaric molecular simulations from a variational principle PM Piaggi, M Parrinello Physical review letters 122 (5), 050601, 2019 | 34 | 2019 |
| 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 | 26 | 2019 |
| 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 | 26 | 2018 |
| 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), 2020 | 21 | 2020 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
