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 | 27815 | 2009 |

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 | 6716 | 2017 |

Linear response approach to the calculation of the effective interaction parameters in the method M Cococcioni, S De Gironcoli Physical Review B 71 (3), 035105, 2005 | 3583 | 2005 |

First-principles prediction of redox potentials in transition-metal compounds with F Zhou, M Cococcioni, CA Marianetti, D Morgan, G Ceder Physical Review B 70 (23), 235121, 2004 | 1128 | 2004 |

Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems B Himmetoglu, A Floris, S De Gironcoli, M Cococcioni International Journal of Quantum Chemistry 114 (1), 14-49, 2014 | 776 | 2014 |

Dispersible exfoliated zeolite nanosheets and their application as a selective membrane K Varoon Agrawal, X Zhang, B Elyassi, DD Brewer, M Gettel, S Kumar, ... Science 334 (6052), 72-75, 2011 | 666 | 2011 |

Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach HJ Kulik, M Cococcioni, DA Scherlis, N Marzari arXiv preprint cond-mat/0608285, 2006 | 655 | 2006 |

The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M= Fe, Mn, Co, Ni F Zhou, M Cococcioni, K Kang, G Ceder Electrochemistry communications 6 (11), 1144-1148, 2004 | 523 | 2004 |

Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments A Khare, B Himmetoglu, M Johnson, DJ Norris, M Cococcioni, ES Aydil Journal of Applied Physics 111 (8), 2012 | 347 | 2012 |

Thermoelastic Properties of -Perovskite: Insights on the Nature of the Earth’s Lower Mantle RM Wentzcovitch, BB Karki, M Cococcioni, S De Gironcoli Physical review letters 92 (1), 018501, 2004 | 264 | 2004 |

Phase separation in induced by correlation effects F Zhou, CA Marianetti, M Cococcioni, D Morgan, G Ceder Physical review B 69 (20), 201101, 2004 | 252 | 2004 |

Hubbard parameters from density-functional perturbation theory I Timrov, N Marzari, M Cococcioni Physical Review B 98 (8), 085127, 2018 | 245 | 2018 |

Koopmans’ condition for density-functional theory I Dabo, A Ferretti, N Poilvert, Y Li, N Marzari, M Cococcioni Physical Review B 82 (11), 115121, 2010 | 218 | 2010 |

Spin-State Crossover and Hyperfine Interactions of Ferric Iron in Perovskite H Hsu, P Blaha, M Cococcioni, RM Wentzcovitch Physical Review Letters 106 (11), 118501, 2011 | 192 | 2011 |

Extended DFT+ U+ V method with on-site and inter-site electronic interactions VL Campo, M Cococcioni Journal of Physics: Condensed Matter 22 (5), 055602, 2010 | 182 | 2010 |

First-principles study of electronic and structural properties of CuO B Himmetoglu, RM Wentzcovitch, M Cococcioni Physical Review B 84 (11), 115108, 2011 | 152 | 2011 |

A unified electrostatic and cavitation model for first-principles molecular dynamics in solution DA Scherlis, JL Fattebert, F Gygi, M Cococcioni, N Marzari The Journal of chemical physics 124 (7), 2006 | 151 | 2006 |

Simulation of heme using DFT+ U: A step toward accurate spin-state energetics DA Scherlis, M Cococcioni, P Sit, N Marzari The Journal of Physical Chemistry B 111 (25), 7384-7391, 2007 | 142 | 2007 |

First-principles study for low-spin with a structurally consistent Hubbard H Hsu, K Umemoto, M Cococcioni, R Wentzcovitch Physical Review B 79 (12), 125124, 2009 | 130 | 2009 |

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations I Timrov, N Marzari, M Cococcioni Physical Review B 103 (4), 045141, 2021 | 119 | 2021 |