Minimizing boundary reflections in coupled-domain simulations W Cai, M de Koning, VV Bulatov, S Yip Physical Review Letters 85 (15), 3213, 2000 | 293 | 2000 |

Modeling of dislocation–grain boundary interactions in FCC metals M De Koning, RJ Kurtz, VV Bulatov, CH Henager, RG Hoagland, W Cai, ... Journal of Nuclear Materials 323 (2-3), 281-289, 2003 | 174 | 2003 |

Modelling grain-boundary resistance in intergranular dislocation slip transmission M Koning, R Miller, VV Bulatov, FF Abraham Philosophical Magazine A 82 (13), 2511-2527, 2002 | 162 | 2002 |

Nonequilibrium free-energy calculation of solids using LAMMPS R Freitas, M Asta, M De Koning Computational Materials Science 112, 333-341, 2016 | 157 | 2016 |

Optimized free-energy evaluation using a single reversible-scaling simulation M de Koning, A Antonelli, S Yip Physical review letters 83 (20), 3973, 1999 | 139 | 1999 |

Einstein crystal as a reference system in free energy estimation using adiabatic switching M de Koning, A Antonelli Physical Review E 53 (1), 465, 1996 | 88 | 1996 |

Parameter-free modelling of dislocation motion: the case of silicon VV Bulatov, JF Justo, W Cai, S Yip, AS Argon, T Lenosky, M Koning, ... Philosophical Magazine A 81 (5), 1257-1281, 2001 | 87 | 2001 |

Adiabatic switching applied to realistic crystalline solids: Vacancy-formation free energy in copper M de Koning, A Antonelli Physical Review B 55 (2), 735, 1997 | 75 | 1997 |

Anomalous dislocation multiplication in FCC metals M De Koning, W Cai, VV Bulatov Physical review letters 91 (2), 025503, 2003 | 72 | 2003 |

Single-simulation determination of phase boundaries: A dynamic Clausius–Clapeyron integration method M de Koning, A Antonelli, S Yip The Journal of Chemical Physics 115 (24), 11025-11035, 2001 | 67 | 2001 |

Vacancy interaction with dislocations in silicon: the shuffle-glide competition JF Justo, M de Koning, W Cai, VV Bulatov Physical Review Letters 84 (10), 2172, 2000 | 64 | 2000 |

Advances in the study of supercooled water P Gallo, J Bachler, LE Bove, R Böhmer, G Camisasca, LE Coronas, ... The European Physical Journal E 44, 1-36, 2021 | 52 | 2021 |

Optimizing the driving function for nonequilibrium free-energy calculations in the linear regime: A variational approach M De Koning The Journal of chemical physics 122 (10), 2005 | 51 | 2005 |

Orientational defects in ice Ih: An interpretation of electrical conductivity measurements M de Koning, A Antonelli, AJR da Silva, A Fazzio Physical review letters 96 (7), 075501, 2006 | 49 | 2006 |

Theoretical evidence for a first-order liquid-liquid phase transition in gallium DA Carvajal Jara, M Fontana Michelon, A Antonelli, M de Koning The Journal of chemical physics 130 (22), 2009 | 38 | 2009 |

Efficient free-energy calculations by the simulation of nonequilibrium processes M de Koning, W Cai, A Antonelli, S Yip Computing in Science & Engineering 2 (3), 88-96, 2000 | 36 | 2000 |

Nonequilibrium free-energy calculations of fluids using LAMMPS RP Leite, M de Koning Computational Materials Science 159, 316-326, 2019 | 34 | 2019 |

Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon M De Koning, A Antonelli, MZ Bazant, E Kaxiras, JF Justo Physical Review B 58 (19), 12555, 1998 | 32 | 1998 |

Importance sampling of rare transition events in Markov processes W Cai, MH Kalos, M de Koning, VV Bulatov Physical Review E 66 (4), 046703, 2002 | 29 | 2002 |

Structure and Energetics of Molecular Point Defects in Ice M de Koning, A Antonelli, AJR da Silva, A Fazzio Physical review letters 97 (15), 155501, 2006 | 28 | 2006 |