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 | 12824 | 2009 |

Linear response approach to the calculation of the effective interaction parameters in the LDA+ U method M Cococcioni, S De Gironcoli Physical Review B 71 (3), 035105, 2005 | 1777 | 2005 |

First-principles prediction of redox potentials in transition-metal compounds with LDA+ U F Zhou, M Cococcioni, CA Marianetti, D Morgan, G Ceder Physical Review B 70 (23), 235121, 2004 | 675 | 2004 |

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 | 406 | 2004 |

Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard Approach HJ Kulik, M Cococcioni, DA Scherlis, N Marzari Physical Review Letters 97 (10), 103001, 2006 | 375 | 2006 |

Dispersible exfoliated zeolite nanosheets and their application as a selective membrane K Varoon, X Zhang, B Elyassi, DD Brewer, M Gettel, S Kumar, JA Lee, ... Science 334 (6052), 72-75, 2011 | 336 | 2011 |

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 | 251 | 2014 |

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), 083707, 2012 | 213 | 2012 |

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), 083707, 2012 | 213 | 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 | 212 | 2004 |

Phase separation in Li x FePO 4 induced by correlation effects F Zhou, CA Marianetti, M Cococcioni, D Morgan, G Ceder Physical review B 69 (20), 201101, 2004 | 198 | 2004 |

Spin-state crossover and hyperfine interactions of ferric iron in MgSiO 3 perovskite H Hsu, P Blaha, M Cococcioni, RM Wentzcovitch Physical Review Letters 106 (11), 118501, 2011 | 140 | 2011 |

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 | 133 | 2010 |

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 | 106 | 2007 |

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), 074103, 2006 | 104 | 2006 |

First-principles study for low-spin LaCoO 3 with a structurally consistent Hubbard U H Hsu, K Umemoto, M Cococcioni, R Wentzcovitch Physical Review B 79 (12), 125124, 2009 | 93 | 2009 |

Extended DFT+ U+ V method with on-site and inter-site electronic interactions VL Campo Jr, M Cococcioni Journal of Physics: Condensed Matter 22 (5), 055602, 2010 | 81 | 2010 |

First-principles study of electronic and structural properties of CuO B Himmetoglu, RM Wentzcovitch, M Cococcioni Physical Review B 84 (11), 115108, 2011 | 75 | 2011 |

Structural, electronic, and magnetic properties of Fe 2 SiO 4 fayalite: Comparison of LDA and GGA results M Cococcioni, A Dal Corso, S de Gironcoli Physical Review B 67 (9), 094106, 2003 | 74 | 2003 |

Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics PHL Sit, M Cococcioni, N Marzari Physical review letters 97 (2), 028303, 2006 | 64 | 2006 |