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
29807 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
7701 2017 Linear response approach to the calculation of the effective interaction parameters in the M Cococcioni, S De Gironcoli
Physical Review B—Condensed Matter and Materials Physics 71 (3), 035105, 2005
3781 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—Condensed Matter and Materials Physics 70 (23), 235121, 2004
1197 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
857 2014 Density Functional Theory in Transition-Metal Chemistry: <?format ?>A Self-Consistent Hubbard HJ Kulik, M Cococcioni, DA Scherlis, N Marzari
Physical Review Letters 97 (10), 103001, 2006
695 2006 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
692 2011 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
534 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
364 2012 Hubbard parameters from density-functional perturbation theory I Timrov, N Marzari, M Cococcioni
Physical Review B 98 (8), 085127, 2018
284 2018 Thermoelastic Properties of RM Wentzcovitch, BB Karki, M Cococcioni, S De Gironcoli
Physical review letters 92 (1), 018501, 2004
272 2004 Phase separation in F Zhou, CA Marianetti, M Cococcioni, D Morgan, G Ceder
Physical review B 69 (20), 201101, 2004
259 2004 Koopmans’ condition for density-functional theory I Dabo, A Ferretti, N Poilvert, Y Li, N Marzari, M Cococcioni
Physical Review B—Condensed Matter and Materials Physics 82 (11), 115121, 2010
235 2010 Spin-State Crossover and Hyperfine Interactions of Ferric Iron in H Hsu, P Blaha, M Cococcioni, RM Wentzcovitch
Physical Review Letters 106 (11), 118501, 2011
197 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
196 2010 First-principles study of electronic and structural properties of CuO B Himmetoglu, RM Wentzcovitch, M Cococcioni
Physical Review B—Condensed Matter and Materials Physics 84 (11), 115108, 2011
160 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
156 2006 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
148 2021 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
146 2007 First-principles study for low-spin H Hsu, K Umemoto, M Cococcioni, R Wentzcovitch
Physical Review B—Condensed Matter and Materials Physics 79 (12), 125124, 2009
131 2009 