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
31173 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
10075 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
8213 2017 Green’s-function approach to linear response in solids S Baroni, P Giannozzi, A Testa
Physical review letters 58 (18), 1861, 1987
2456 1987 Ab initio calculation of phonon dispersions in semiconductorsP Giannozzi, S De Gironcoli, P Pavone, S Baroni
Physical Review B 43 (9), 7231, 1991
2199 1991 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
1513 2020 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 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
849 2009 V. peybroeck, JM Wills, JR Yates, GX Zhang, S. Cottenier K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351, 1415-1423, 2016
450 2016 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
380 1993 Density-functional perturbation theory for quasi-harmonic calculations S Baroni, P Giannozzi, E Isaev
Reviews in Mineralogy and Geochemistry 71 (1), 39-57, 2010
356 2010 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
341 2003 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
284 2005 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
273 2013 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
269 2001 This article is licensed under a Creative Commons Attribution 3.0 Unported Licence P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ...
Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U …, 2009
256 2009 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
252 1994 Towards very large-scale electronic-structure calculations S Baroni, P Giannozzi
Europhysics Letters 17 (6), 547, 1992
221 1992 Structure and thermodynamics of ab initio Monte Carlo simulations S De Gironcoli, P Giannozzi, S Baroni
Physical review letters 66 (16), 2116, 1991
214 1991 