DFTB+, a sparse matrix-based implementation of the DFTB method B Aradi, B Hourahine, T Frauenheim The Journal of Physical Chemistry A 111 (26), 5678-5684, 2007 | 1236 | 2007 |

Accurate defect levels obtained from the HSE06 range-separated hybrid functional P Deák, B Aradi, T Frauenheim, E Janzén, A Gali Physical Review B 81 (15), 153203, 2010 | 211 | 2010 |

Band lineup and charge carrier separation in mixed rutile-anatase systems P Deák, B Aradi, T Frauenheim The Journal of Physical Chemistry C 115 (8), 3443-3446, 2011 | 147 | 2011 |

Polaronic effects in TiO 2 calculated by the HSE06 hybrid functional: Dopant passivation by carrier self-trapping P Deák, B Aradi, T Frauenheim Physical Review B 83 (15), 155207, 2011 | 144 | 2011 |

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium G Dolgonos, B Aradi, NH Moreira, T Frauenheim Journal of Chemical Theory and Computation 6 (1), 266-278, 2009 | 143 | 2009 |

Quantitative theory of the oxygen vacancy and carrier self-trapping in bulk TiO 2 P Deák, B Aradi, T Frauenheim Physical Review B 86 (19), 195206, 2012 | 136 | 2012 |

Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects P Deák, B Aradi, M Kaviani, T Frauenheim, A Gali Physical Review B 89 (7), 075203, 2014 | 115 | 2014 |

Formation of NV centers in diamond: A theoretical study based on calculated transitions and migration of nitrogen and vacancy related defects P Deák, B Aradi, M Kaviani, T Frauenheim, A Gali Physical Review B 89 (7), 075203, 2014 | 115 | 2014 |

Ab initio density-functional supercell calculations of hydrogen defects in cubic SiC B Aradi, A Gali, P Deák, JE Lowther, NT Son, E Janzén, WJ Choyke Physical Review B 63 (24), 245202, 2001 | 113 | 2001 |

Toward an accurate density-functional tight-binding description of zinc-containing compounds NH Moreira, G Dolgonos, B Aradi, AL da Rosa, T Frauenheim Journal of Chemical Theory and Computation 5 (3), 605-614, 2009 | 94 | 2009 |

Proper surface termination for luminescent near-surface nv centers in diamond M Kaviani, P Deák, B Aradi, T Frauenheim, JP Chou, A Gali Nano letters 14 (8), 4772-4777, 2014 | 73 | 2014 |

The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations CM Maupin, B Aradi, GA Voth The Journal of Physical Chemistry B 114 (20), 6922-6931, 2010 | 69 | 2010 |

Choosing the correct hybrid for defect calculations: A case study on intrinsic carrier trapping in P Deák, QD Ho, F Seemann, B Aradi, M Lorke, T Frauenheim Physical Review B 95 (7), 075208, 2017 | 68 | 2017 |

Theoretical study of the chemical gap tuning in silicon nanowires B Aradi, LE Ramos, P Deák, T Köhler, F Bechstedt, RQ Zhang, ... Physical Review B 76 (3), 035305, 2007 | 68 | 2007 |

Charge corrections for supercell calculations of defects in semiconductors U Gerstmann, P Deák, R Rurali, B Aradi, T Frauenheim, H Overhof Physica B: Condensed Matter 340, 190-194, 2003 | 58 | 2003 |

Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID S Pal, DJ Trivedi, AV Akimov, B Aradi, T Frauenheim, OV Prezhdo Journal of chemical theory and computation 12 (4), 1436-1448, 2016 | 52 | 2016 |

Accurate single-particle determination of the band gap in silicon nanowires R Rurali, B Aradi, T Frauenheim, A Gali Physical Review B 76 (11), 113303, 2007 | 49 | 2007 |

Calculation of carrier-concentration-dependent effective mass in Nb-doped anatase crystals of TiO 2 HA Huy, B Aradi, T Frauenheim, P Deák Physical Review B 83 (15), 155201, 2011 | 43 | 2011 |

Oxygen deficiency in Ti O 2: Similarities and differences between the Ti self-interstitial and the O vacancy in bulk rutile and anatase P Deák, B Aradi, T Frauenheim Physical Review B 92 (4), 045204, 2015 | 42 | 2015 |

Parametrization of the SCC-DFTB Method for Halogens T Kubař, Z Bodrog, M Gaus, C Köhler, B Aradi, T Frauenheim, ... Journal of Chemical Theory and Computation 9 (7), 2939-2949, 2013 | 39 | 2013 |