| 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 | 30564 | 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 | 8097 | 2017 |
| Turbo charging time-dependent density-functional theory with Lanczos chains D Rocca, R Gebauer, Y Saad, S Baroni The Journal of Chemical Physics 128 (15), 2008 | 254 | 2008 |
| Proton transfer and structure-specific fluorescence in hydrogen bond-rich protein structures D Pinotsi, L Grisanti, P Mahou, R Gebauer, CF Kaminski, A Hassanali, ... Journal of the American Chemical Society 138 (9), 3046-3057, 2016 | 231 | 2016 |
| Efficient Approach to Time-Dependent Density-Functional Perturbation Theory<? format?> for Optical Spectroscopy B Walker, AM Saitta, R Gebauer, S Baroni Physical review letters 96 (11), 113001, 2006 | 187 | 2006 |
| Density functional theory of the electrical conductivity of molecular devices K Burke, R Car, R Gebauer Physical review letters 94 (14), 146803, 2005 | 180 | 2005 |
| turboTDDFT–A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory OB Malcıoğlu, R Gebauer, D Rocca, S Baroni Computer Physics Communications 182 (8), 1744-1754, 2011 | 177 | 2011 |
| Water adsorption and dissociation on α-Fe2O3 (0001): PBE+ U calculations MT Nguyen, N Seriani, R Gebauer The Journal of chemical physics 138 (19), 2013 | 144 | 2013 |
| Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption F De Angelis, S Fantacci, R Gebauer The Journal of Physical Chemistry Letters 2 (7), 813-817, 2011 | 121 | 2011 |
| Gerstmann u P Giannozzi, S Baroni, N Bonini, M Calandra, D Ceresoli, GL Chiarotti, ... Gougousis C., Kokalj A., Lazzeri M., Martin-Samos L., Marzari N., Mauri F …, 2009 | 102 | 2009 |
| Photo-oxidation of water on defective hematite (0001) MT Nguyen, S Piccinin, N Seriani, R Gebauer ACS Catalysis 5 (2), 715-721, 2015 | 101 | 2015 |
| Time-dependent density functional theory study of squaraine dye-sensitized solar cells D Rocca, R Gebauer, F De Angelis, MK Nazeeruddin, S Baroni Chemical Physics Letters 475 (1-3), 49-53, 2009 | 101 | 2009 |
| Current in open quantum systems R Gebauer, R Car Physical review letters 93 (16), 160404, 2004 | 95 | 2004 |
| Photo-driven oxidation of water on α-Fe2O3 surfaces: An ab initio study MT Nguyen, N Seriani, S Piccinin, R Gebauer The Journal of chemical physics 140 (6), 2014 | 93 | 2014 |
| Density functional theory of solvation in a polar solvent: Extracting the functional from homogeneous solvent simulations R Ramirez, R Gebauer, M Mareschal, D Borgis Physical Review E 66 (3), 031206, 2002 | 92 | 2002 |
| Magnons in real materials from density-functional theory R Gebauer, S Baroni Physical Review B 61 (10), R6459, 2000 | 92 | 2000 |
| Ultrasoft pseudopotentials in time-dependent density-functional theory B Walker, R Gebauer The Journal of chemical physics 127 (16), 2007 | 86 | 2007 |
| turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory X Ge, SJ Binnie, D Rocca, R Gebauer, S Baroni Computer Physics Communications 185 (7), 2080-2089, 2014 | 78 | 2014 |
| Kinetic theory of quantum transport at the nanoscale R Gebauer, R Car Physical Review B—Condensed Matter and Materials Physics 70 (12), 125324, 2004 | 71 | 2004 |
| turboEELS—A code for the simulation of the electron energy loss and inelastic X-ray scattering spectra using the Liouville–Lanczos approach to time-dependent density … I Timrov, N Vast, R Gebauer, S Baroni Computer Physics Communications 196, 460-469, 2015 | 69 | 2015 |
Stefano Baroniprofessor of theoretical condensed-matter physics, SISSA, TriesteVerified email at sissa.it