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
27706 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
9226 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
6661 2017 Green’s-function approach to linear response in solids S Baroni, P Giannozzi, A Testa
Physical review letters 58 (18), 1861, 1987
2361 1987 Ab initio calculation of phonon dispersions in semiconductorsP Giannozzi, S De Gironcoli, P Pavone, S Baroni
Physical Review B 43 (9), 7231, 1991
2118 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
1414 * 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
1073 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
803 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
349 2003 Oxygen adsorption on graphite and nanotubes P Giannozzi, R Car, G Scoles
The Journal of chemical physics 118 (3), 1003-1006, 2003
343 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
341 2010 Coverage-Dependent Adsorption of CH3 S and (CH3 S)2 on Au(111): a Density Functional Theory Study MC Vargas, P Giannozzi, A Selloni, G Scoles
The Journal of Physical Chemistry B 105 (39), 9509-9513, 2001
273 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
260 2013 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
251 2005 Vibrational and dielectric properties of C60 from density‐functional perturbation theory P Giannozzi, S Baroni
The Journal of chemical physics 100 (11), 8537-8539, 1994
246 1994 Towards very large-scale electronic-structure calculations S Baroni, P Giannozzi
Europhysics Letters 17 (6), 547, 1992
220 1992 Structure and thermodynamics of alloys from ab initio Monte Carlo simulations S de Gironcoli, P Giannozzi, S Baroni
Physical review letters 66 (16), 2116, 1991
212 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
195 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
185 1992