QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of physics: Condensed matter 21 (39), 395502, 2009 | 26583 | 2009 |

Phonons and related crystal properties from density-functional perturbation theory S Baroni, S De Gironcoli, A Dal Corso, P Giannozzi Reviews of modern Physics 73 (2), 515, 2001 | 8844 | 2001 |

Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017 | 5871 | 2017 |

Green’s-function approach to linear response in solids S Baroni, P Giannozzi, A Testa Physical review letters 58 (18), 1861, 1987 | 2306 | 1987 |

*Ab initio* calculation of phonon dispersions in semiconductorsP Giannozzi, S De Gironcoli, P Pavone, S Baroni Physical Review B 43 (9), 7231, 1991 | 2081 | 1991 |

Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016 | 1300* | 2016 |

Quantum ESPRESSO toward the exascale P Giannozzi, O Baseggio, P Bonfà, D Brunato, R Car, I Carnimeo, ... The Journal of chemical physics 152 (15), 2020 | 866 | 2020 |

Gas adsorption on graphene doped with B, N, Al, and S: A theoretical study J Dai, J Yuan, P Giannozzi Applied Physics Letters 95 (23), 2009 | 784 | 2009 |

*Ab initio* lattice dynamics of diamondP Pavone, K Karch, O Schütt, D Strauch, W Windl, P Giannozzi, S Baroni Physical Review B 48 (5), 3156, 1993 | 355 | 1993 |

Noncovalent functionalization of carbon nanotubes by aromatic organic molecules J Zhao, JP Lu, J Han, CK Yang Applied physics letters 82 (21), 3746-3748, 2003 | 342 | 2003 |

Oxygen adsorption on graphite and nanotubes P Giannozzi, R Car, G Scoles The Journal of chemical physics 118 (3), 1003-1006, 2003 | 340 | 2003 |

Density-functional perturbation theory for quasi-harmonic calculations S Baroni, P Giannozzi, E Isaev Reviews in Mineralogy and Geochemistry 71 (1), 39-57, 2010 | 313 | 2010 |

Coverage-Dependent Adsorption of CH_{3}S and (CH_{3}S)_{2} on Au(111): a Density Functional Theory StudyMC Vargas, P Giannozzi, A Selloni, G Scoles The Journal of Physical Chemistry B 105 (39), 9509-9513, 2001 | 279 | 2001 |

Reaction pathways for oxygen evolution promoted by cobalt catalyst G Mattioli, P Giannozzi, A Amore Bonapasta, L Guidoni Journal of the American Chemical Society 135 (41), 15353-15363, 2013 | 246 | 2013 |

Vibrational and dielectric properties of C_{60} from density‐functional perturbation theoryP Giannozzi, S Baroni The Journal of chemical physics 100 (11), 8537-8539, 1994 | 242 | 1994 |

First-principles codes for computational crystallography in the Quantum-ESPRESSO package S Scandolo, P Giannozzi, C Cavazzoni, S de Gironcoli, A Pasquarello, ... Zeitschrift für Kristallographie-Crystalline Materials 220 (5-6), 574-579, 2005 | 238 | 2005 |

Towards very large-scale electronic-structure calculations S Baroni, P Giannozzi Europhysics Letters 17 (6), 547, 1992 | 222 | 1992 |

Structure and thermodynamics of alloys from *ab initio* Monte Carlo simulationsS De Gironcoli, P Giannozzi, S Baroni Physical review letters 66 (16), 2116, 1991 | 208 | 1991 |

Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water B Hetényi, F De Angelis, P Giannozzi, R Car The Journal of chemical physics 120 (18), 8632-8637, 2004 | 191 | 2004 |

Thirteen‐atom clusters: Equilibrium geometries, structural transformations, and trends in Na, Mg, Al, and Si U Röthlisberger, W Andreoni, P Giannozzi The Journal of chemical physics 96 (2), 1248-1256, 1992 | 184 | 1992 |