| 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 | 21248 | 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 | 3719 | 2017 |
| Published on 19 October 2011 on http://pubs. rsc. org| doi: 10.1039/C1CP22506E L. Martin-Samos, N P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C …, 2009 | 518 | 2009 |
| 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), 154105, 2008 | 225 | 2008 |
| Density functional theory of the electrical conductivity of molecular devices K Burke, R Car, R Gebauer Physical review letters 94 (14), 146803, 2005 | 171 | 2005 |
| Efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy B Walker, AM Saitta, R Gebauer, S Baroni Physical review letters 96 (11), 113001, 2006 | 161 | 2006 |
| 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 | 160 | 2016 |
| 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 | 133 | 2011 |
| 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 | 109 | 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), 194709, 2013 | 107 | 2013 |
| 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 | 95 | 2009 |
| Current in open quantum systems R Gebauer, R Car Physical review letters 93 (16), 160404, 2004 | 87 | 2004 |
| 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 | 84 | 2002 |
| Photo-oxidation of water on defective hematite (0001) MT Nguyen, S Piccinin, N Seriani, R Gebauer ACS Catalysis 5 (2), 715-721, 2015 | 83 | 2015 |
| 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 | 83 | 2009 |
| 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), 064703, 2014 | 82 | 2014 |
| Magnons in real materials from density-functional theory R Gebauer, S Baroni Physical Review B 61 (10), R6459, 2000 | 74 | 2000 |
| Ultrasoft pseudopotentials in time-dependent density-functional theory B Walker, R Gebauer The Journal of chemical physics 127 (16), 164106, 2007 | 70 | 2007 |
| Kinetic theory of quantum transport at the nanoscale R Gebauer, R Car Physical Review B 70 (12), 125324, 2004 | 66 | 2004 |
| Dielectric and thermal effects on the optical properties of natural dyes: A case study on solvated cyanin OB Malcıoğlu, A Calzolari, R Gebauer, D Varsano, S Baroni Journal of the American Chemical Society 133 (39), 15425-15433, 2011 | 58 | 2011 |
Roberto CarRalph W Dornte Professor in Chemistry, Princeton University Verified email at princeton.edu
