| Comparing molecules and solids across structural and alchemical space S De, AP Bartók, G Csányi, M Ceriotti Phys. Chem. Chem. Phys. 18, 13754, 2016 | 337 | 2016 |
| Machine Learning Unifies the Modelling of Materials and Molecules AP Bartok, S De, C Poelking, N Bernstein, J Kermode, G Csanyi, ... Science Advances 3 (12), e1701816, 2017 | 321 | 2017 |
| Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges M Ceriotti, W Fang, PG Kusalik, RH McKenzie, A Michaelides, ... Chemical Reviews 116, 7529, 2016 | 315 | 2016 |
| Efficient stochastic thermostatting of path integral molecular dynamics M Ceriotti, M Parrinello, TE Markland, DE Manolopoulos The Journal of chemical physics 133, 124104, 2010 | 234 | 2010 |
| Simplifying the representation of complex free-energy landscapes using sketch-map M Ceriotti, GA Tribello, M Parrinello Proceedings of the National Academy of Sciences 108 (32), 13023-13028, 2011 | 227 | 2011 |
| Colored-noise thermostats ŕ la carte M Ceriotti, G Bussi, M Parrinello Journal of Chemical Theory and Computation 6 (4), 1170-1180, 2010 | 213 | 2010 |
| i-PI: A Python interface for ab initio path integral molecular dynamics simulations M Ceriotti, J More, DE Manolopoulos Computer Physics Communications 185 (3), 1019-1026, 2014 | 203 | 2014 |
| Nuclear quantum effects in solids using a colored-noise thermostat M Ceriotti, G Bussi, M Parrinello Physical review letters 103 (3), 030603, 2009 | 196 | 2009 |
| Nuclear quantum effects and hydrogen bond fluctuations in water M Ceriotti, J Cuny, M Parrinello, DE Manolopoulos Proceedings of the National Academy of Sciences 110 (39), 15591-15596, 2013 | 190 | 2013 |
| Langevin equation with colored noise for constant-temperature molecular dynamics simulations M Ceriotti, G Bussi, M Parrinello Physical review letters 102 (2), 20601, 2009 | 175 | 2009 |
| Accelerating the convergence of path integral dynamics with a generalized Langevin equation M Ceriotti, DE Manolopoulos, M Parrinello The Journal of chemical physics 134, 084104, 2011 | 145 | 2011 |
| Symmetry-Adapted Machine-Learning for Tensorial Properties of Atomistic Systems A Grisafi, DM Wilkins, G Csányi, M Ceriotti Physical Review Letters 120, 036002, 2018 | 141 | 2018 |
| Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei M Ceriotti, DE Manolopoulos Physical review letters 109 (10), 100604, 2012 | 139 | 2012 |
| Nuclear quantum effects enter the mainstream TE Markland, M Ceriotti Nature Reviews Chemistry 2 (3), 1-14, 2018 | 134 | 2018 |
| How to remove the spurious resonances from ring polymer molecular dynamics M Rossi, M Ceriotti, DE Manolopoulos The Journal of Chemical Physics 140, 234116, 2014 | 133 | 2014 |
| Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water Y Chen, HI Okur, N Gomopoulos, C Macias-Romero, PS Cremer, ... Science advances 2 (4), e1501891, 2016 | 130 | 2016 |
| A self-learning algorithm for biased molecular dynamics GA Tribello, M Ceriotti, M Parrinello Proceedings of the National Academy of Sciences 107 (41), 17509-17514, 2010 | 128 | 2010 |
| Automatic Selection of Atomic Fingerprints and Reference Configurations for Machine-Learning Potentials G Imbalzano, A Anelli, S Klees, M Ceriotti The Journal of Chemical Physics 148, 241730, 2018 | 125 | 2018 |
| 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 | 122 | 2019 |
| Ab initio study of the vibrational properties of crystalline : The , , and phases M Ceriotti, F Pietrucci, M Bernasconi Physical Review B 73 (10), 104304, 2006 | 122 | 2006 |
michele parrinelloDepartment of ChemistryVerified email at phys.chem.ethz.ch
