DFT+ U calculations of the ground state and metastable states of uranium dioxide B Dorado, B Amadon, M Freyss, M Bertolus Physical Review B 79 (23), 235125, 2009 | 354 | 2009 |

Stability of oxygen point defects in UO 2 by first-principles DFT+ U calculations: Occupation matrix control and Jahn-Teller distortion B Dorado, G Jomard, M Freyss, M Bertolus Physical Review B 82 (3), 035114, 2010 | 193 | 2010 |

First-principles calculation and experimental study of oxygen diffusion in uranium dioxide B Dorado, P Garcia, G Carlot, C Davoisne, M Fraczkiewicz, B Pasquet, ... Physical Review B 83 (3), 035126, 2011 | 129 | 2011 |

First-principles calculations of uranium diffusion in uranium dioxide B Dorado, DA Andersson, CR Stanek, M Bertolus, BP Uberuaga, G Martin, ... Physical Review B 86 (3), 035110, 2012 | 89 | 2012 |

Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima B Dorado, M Freyss, B Amadon, M Bertolus, G Jomard, P Garcia Journal of Physics: Condensed Matter 25 (33), 333201, 2013 | 86 | 2013 |

DFT+ U investigation of charged point defects and clusters in UO2 E Vathonne, J Wiktor, M Freyss, G Jomard, M Bertolus Journal of Physics: Condensed Matter 26 (32), 325501, 2014 | 63 | 2014 |

Investigating bonding in small silicon–carbon clusters: Exploration of the potential energy surfaces of and using *ab initio* molecular dynamicsM Bertolus, F Finocchi, P Millié The Journal of chemical physics 120 (9), 4333-4343, 2004 | 49 | 2004 |

Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels P Garcia, G Martin, C Sabathier, G Carlot, A Michel, P Martin, B Dorado, ... Nuclear Instruments and Methods in Physics Research Section B: Beam …, 2012 | 48 | 2012 |

Solution of trivalent cations into uranium dioxide SC Middleburgh, DC Parfitt, RW Grimes, B Dorado, M Bertolus, PR Blair, ... Journal of Nuclear Materials 420 (1-3), 258-261, 2012 | 41 | 2012 |

Coupled experimental and DFT+ U investigation of positron lifetimes in UO 2 J Wiktor, MF Barthe, G Jomard, M Torrent, M Freyss, M Bertolus Physical Review B 90 (18), 184101, 2014 | 36 | 2014 |

An atomistic approach to self-diffusion in uranium dioxide B Dorado, J Durinck, P Garcia, M Freyss, M Bertolus Journal of Nuclear Materials 400 (2), 103-106, 2010 | 36 | 2010 |

Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations J Wiktor, X Kerbiriou, G Jomard, S Esnouf, MF Barthe, M Bertolus Physical Review B 89 (15), 155203, 2014 | 35 | 2014 |

An environment-dependent interatomic potential for silicon carbide: calculation of bulk properties, high-pressure phases, point and extended defects, and amorphous structures G Lucas, M Bertolus, L Pizzagalli Journal of Physics: Condensed Matter 22 (3), 035802, 2009 | 35 | 2009 |

Can we rationalize the structure of small silicon-carbon clusters? M Bertolus, V Brenner, P Millié The European Physical Journal D-Atomic, Molecular, Optical and Plasma …, 1998 | 35 | 1998 |

Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3 C-SiC and 6 H-SiC J Wiktor, G Jomard, M Torrent, M Bertolus Physical Review B 87 (23), 235207, 2013 | 31 | 2013 |

Molecular dynamics simulation of the initial stages of He bubbles formation in silicon L Pizzagalli, ML David, M Bertolus Modelling and Simulation in Materials Science and Engineering 21 (6), 065002, 2013 | 28 | 2013 |

Determination of krypton diffusion coefficients in uranium dioxide using atomic scale calculations E Vathonne, DA Andersson, M Freyss, R Perriot, MWD Cooper, ... Inorganic chemistry 56 (1), 125-137, 2017 | 26 | 2017 |

Experimental evidence of Xe incorporation in Schottky defects in UO_{2}R Bès, P Martin, E Vathonne, R Delorme, C Sabathier, M Freyss, ... Applied Physics Letters 106 (11), 114102, 2015 | 26 | 2015 |

Monte Carlo growth method: application to molecular clusters M Bertolus, V Brenner, P Millié, JB Maillet Zeitschrift für Physik D Atoms, Molecules and Clusters 39 (3), 239-250, 1997 | 26 | 1997 |

Behavior of fission gases in nuclear fuel: XAS characterization of Kr in UO2 PM Martin, E Vathonne, G Carlot, R Delorme, C Sabathier, M Freyss, ... Journal of Nuclear Materials 466, 379-392, 2015 | 25 | 2015 |