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Ralph Gebauer
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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
233132009
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
45942017
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
2342008
Density functional theory of the electrical conductivity of molecular devices
K Burke, R Car, R Gebauer
Physical review letters 94 (14), 146803, 2005
1732005
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
1702016
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
1702006
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
1382011
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
1172013
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
1112011
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
1012009
Photo-oxidation of water on defective hematite (0001)
MT Nguyen, S Piccinin, N Seriani, R Gebauer
ACS Catalysis 5 (2), 715-721, 2015
912015
Current in open quantum systems
R Gebauer, R Car
Physical review letters 93 (16), 160404, 2004
912004
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
892009
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
882002
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
852014
Magnons in real materials from density-functional theory
R Gebauer, S Baroni
Physical Review B 61 (10), R6459, 2000
782000
Ultrasoft pseudopotentials in time-dependent density-functional theory
B Walker, R Gebauer
The Journal of chemical physics 127 (16), 164106, 2007
712007
Kinetic theory of quantum transport at the nanoscale
R Gebauer, R Car
Physical Review B 70 (12), 125324, 2004
682004
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
612011
Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
D Rocca, Y Ping, R Gebauer, G Galli
Physical Review B 85 (4), 045116, 2012
592012
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Articles 1–20