QUANTUM ESPRESSO: a modular and open-source software project for quantumsimulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ...
Journal of physics: Condensed matter 21 (39), 395502, 2009
31255 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
8269 2017 Relativistic GW calculations on CH3 NH3 PbI3 and CH3 NH3 SnI3 Perovskites for Solar Cell Applications P Umari, E Mosconi, F De Angelis
Scientific reports 4 (1), 4467, 2014
1467 2014 Cation-induced band-gap tuning in organohalide perovskites: interplay of spin–orbit coupling and octahedra tilting A Amat, E Mosconi, E Ronca, C Quarti, P Umari, MK Nazeeruddin, ...
Nano letters 14 (6), 3608-3616, 2014
1362 2014 Ab initio Molecular Dynamics in a Finite Homogeneous Electric FieldP Umari, A Pasquarello
Physical Review Letters 89 (15), 157602, 2002
429 2002 Raman scattering intensities in α-quartz: A first-principles investigation P Umari, A Pasquarello, A Dal Corso
Physical Review B 63 (9), 094305, 2001
224 2001 GW quasiparticle spectra from occupied states only P Umari, G Stenuit, S Baroni
Physical Review B—Condensed Matter and Materials Physics 81 (11), 115104, 2010
216 2010 Electronic and optical properties of mixed Sn–Pb organohalide perovskites: a first principles investigation E Mosconi, P Umari, F De Angelis
Journal of Materials Chemistry A 3 (17), 9208-9215, 2015
211 2015 Electronic and optical properties of MAPbX 3 perovskites (X= I, Br, Cl): a unified DFT and GW theoretical analysis E Mosconi, P Umari, F De Angelis
Physical Chemistry Chemical Physics 18 (39), 27158-27164, 2016
203 2016 Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis<? format?> of the Raman Spectrum P Umari, X Gonze, A Pasquarello
Physical review letters 90 (2), 027401, 2003
178 2003 Microscopic theory and quantum simulation of atomic heat transport A Marcolongo, P Umari, S Baroni
Nature Physics 12 (1), 80-84, 2016
145 2016 Optimal representation of the polarization propagator for large-scale P Umari, G Stenuit, S Baroni
Physical Review B—Condensed Matter and Materials Physics 79 (20), 201104, 2009
143 2009 Infrared dielectric screening determines the low exciton binding energy of metal-halide perovskites P Umari, E Mosconi, F De Angelis
The journal of physical chemistry letters 9 (3), 620-627, 2018
135 2018 Dielectric Discontinuity at Interfaces in the Atomic-Scale Limit:<? format?> Permittivity of Ultrathin Oxide Films on Silicon F Giustino, P Umari, A Pasquarello
Physical review letters 91 (26), 267601, 2003
105 2003 Medium-range structure of vitreous L Giacomazzi, P Umari, A Pasquarello
Physical Review B—Condensed Matter and Materials Physics 79 (6), 064202, 2009
98 2009 Fraction of Boroxol Rings in Vitreous Boron Oxide from a First-Principles Analysis<? format?> of Raman and NMR Spectra P Umari, A Pasquarello
Physical review letters 95 (13), 137401, 2005
97 2005 Electronic structure of MAPbI3 and MAPbCl3 : importance of band alignment M Caputo, N Cefarin, A Radivo, N Demitri, L Gigli, JR Plaisier, M Panighel, ...
Scientific reports 9 (1), 15159, 2019
95 2019 Medium-Range Structural Properties of Vitreous Germania Obtained<? format?> through First-Principles Analysis of Vibrational Spectra L Giacomazzi, P Umari, A Pasquarello
Physical review letters 95 (7), 075505, 2005
79 2005 Vibrational spectra of vitreous germania from first-principles L Giacomazzi, P Umari, A Pasquarello
Physical Review B—Condensed Matter and Materials Physics 74 (15), 155208, 2006
75 2006 Energy-level alignment in organic dye-sensitized TiO2 from GW calculations P Umari, L Giacomazzi, F De Angelis, M Pastore, S Baroni
The Journal of Chemical Physics 139 (1), 2013
69 2013 