| Combining machine learning and computational chemistry for predictive insights into chemical systems JA Keith, V Vassilev-Galindo, B Cheng, S Chmiela, M Gastegger, ... Chemical reviews 121 (16), 9816-9872, 2021 | 543 | 2021 |
| i-PI 2.0: A universal force engine for advanced molecular simulations V Kapil, M Rossi, O Marsalek, R Petraglia, Y Litman, T Spura, B Cheng, ... Computer Physics Communications 236, 214-223, 2019 | 323 | 2019 |
| Ab initio thermodynamics of liquid and solid water B Cheng, EA Engel, J Behler, C Dellago, M Ceriotti Proceedings of the National Academy of Sciences 116 (4), 1110-1115, 2019 | 298 | 2019 |
| Evidence for supercritical behaviour of high-pressure liquid hydrogen B Cheng, G Mazzola, CJ Pickard, M Ceriotti Nature 585 (7824), 217-220, 2020 | 143 | 2020 |
| Mapping materials and molecules B Cheng, RR Griffiths, S Wengert, C Kunkel, T Stenczel, B Zhu, ... Accounts of Chemical Research 53 (9), 1981-1991, 2020 | 105 | 2020 |
| The sintering and densification behaviour of many copper nanoparticles: A molecular dynamics study B Cheng, AHW Ngan Computational materials science 74, 1-11, 2013 | 88 | 2013 |
| Liquid water contains the building blocks of diverse ice phases B Monserrat, JG Brandenburg, EA Engel, B Cheng Nature communications 11 (1), 5757, 2020 | 75 | 2020 |
| Nuclear quantum effects in water at the triple point: Using theory as a link between experiments B Cheng, J Behler, M Ceriotti The journal of physical chemistry letters 7 (12), 2210-2215, 2016 | 74 | 2016 |
| Computing the absolute Gibbs free energy in atomistic simulations: Applications to defects in solids B Cheng, M Ceriotti Physical Review B 97 (5), 054102, 2018 | 66 | 2018 |
| Solid-liquid interfacial free energy out of equilibrium B Cheng, GA Tribello, M Ceriotti Physical Review B 92 (18), 180102, 2015 | 51 | 2015 |
| Hydrogen Diffusion and Trapping in -Iron: The Role of Quantum and Anharmonic Fluctuations B Cheng, AT Paxton, M Ceriotti Physical review letters 120 (22), 225901, 2018 | 49 | 2018 |
| Quantum-mechanical exploration of the phase diagram of water A Reinhardt, B Cheng Nature communications 12 (1), 588, 2021 | 48 | 2021 |
| A new dislocation-density-function dynamics scheme for computational crystal plasticity by explicit consideration of dislocation elastic interactions HS Leung, PSS Leung, B Cheng, AHW Ngan International Journal of Plasticity 67, 1-25, 2015 | 46 | 2015 |
| Direct path integral estimators for isotope fractionation ratios B Cheng, M Ceriotti The Journal of chemical physics 141 (24), 2014 | 45 | 2014 |
| The crystal structures of sintered copper nanoparticles: A molecular dynamics study B Cheng, AHW Ngan International Journal of Plasticity 47, 65-79, 2013 | 45 | 2013 |
| Phase behaviours of superionic water at planetary conditions B Cheng, M Bethkenhagen, CJ Pickard, S Hamel Nature Physics 17, 1228–1232, 2021 | 41 | 2021 |
| GAUCHE: a library for Gaussian processes in chemistry RR Griffiths, L Klarner, H Moss, A Ravuri, S Truong, Y Du, S Stanton, ... Advances in Neural Information Processing Systems 36, 2024 | 33 | 2024 |
| Computing the heat conductivity of fluids from density fluctuations B Cheng, D Frenkel Physical Review Letters 125 (13), 130602, 2020 | 33 | 2020 |
| Theoretical prediction of the homogeneous ice nucleation rate: Disentangling thermodynamics and kinetics B Cheng, C Dellago, M Ceriotti Physical Chemistry Chemical Physics 20 (45), 28732-28740, 2018 | 30 | 2018 |
| Bridging the gap between atomistic and macroscopic models of homogeneous nucleation B Cheng, M Ceriotti The Journal of chemical physics 146 (3), 2017 | 30 | 2017 |
Michele CeriottiAssociate Professor at EPFL, Institute of MaterialsVerified email at epfl.ch
