Ralph Gebauer

Permanent Scientific Staff
Senior Research Scientist
Ralph Gebauer
Condensed Matter and Statistical Physics
+39 040 2240 344
rgebauer@ictp.it
+39 040 2240 344
rgebauer@ictp.it
LB-224
Personal Web Page
0000-0002-7918-0790

Ralph Gebauer

Senior Research Scientist, Condensed Matter and Statistical Physics Section
Coordinator, Materials for Renewable Energy
Head, Office of Associates & Federated Institutes

BIOGRAPHY:

2006-present: Staff researcher at ICTP Trieste
2002-2006: Tenure-track researcher at ICTP Trieste
2001-2002: Post-doctoral Researcher at Princeton University (USA)
2000-2001: Post-doctoral Researcher at Centre Européen de Calcul Atomique et Moléculaire (CECAM), Lyon (France)
1999: PhD at Ecole Normale Supérieure de Lyon (France)

Publications

Preprint
2016
A well-scaling natural orbital theory
Ralph Gebauer | Morrel H. Cohen | Roberto Car
Journal article
2016
Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
Journal of Chemical Physics (2016)
Sappati, S. | Hassanali, A. | Gebauer, R. | Ghosh, P.
Journal article
2016
Passivation of surface states of α-Fe<inf>2</inf>O<inf>3</inf>(0001) surface by deposition of Ga<inf>2</inf>O<inf>3</inf> overlayers: A density functional theory study
Journal of Chemical Physics (2016)
Ulman, K. | Nguyen, M.-T. | Seriani, N. | Gebauer, R.
Journal article
2016
Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures
Journal of the American Chemical Society (2016)
Pinotsi, D. | Grisanti, L. | Mahou, P. | Gebauer, R. | Kaminski, C.F. | Hassanali, A. | Kaminski Schierle, G.S.
Journal article
2016
A well-scaling natural orbital theory
Proceedings of the National Academy of Sciences of the United States of America (2016)
Gebauer, R. | Cohen, M.H. | Car, R.
Journal article
2016
Improvement of Hydrogen Vacancy Diffusion Kinetics in MgH<inf>2</inf> by Niobium- and Zirconium-Doping for Hydrogen Storage Applications
Journal of Physical Chemistry C (2016)
German, E. | Gebauer, R.
Journal article
2015
On the electronic, structural, and thermodynamic properties of Au supported on α -Fe<inf>2</inf>O<inf>3</inf> surfaces and their interaction with CO
Journal of Chemical Physics (2015)
Nguyen, M.-T. | Farnesi Camellone, M. | Gebauer, R.
Journal article
2015
Photo-oxidation of water on defective hematite(0001)
ACS Catalysis (2015)
Nguyen, M.-T. | Piccinin, S. | Seriani, N. | Gebauer, R.
Journal article
2015
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-functional perturbation theory
Computer Physics Communications (2015)
Timrov, I. | Vast, N. | Gebauer, R. | Baroni, S.
Journal article
2015
Erratum: Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory (Physical Review B - Condensed Matter and Materials Physics (2013) 88 (064301))
Physical Review B - Condensed Matter and Materials Physics (2015)
Timrov, I. | Vast, N. | Gebauer, R. | Baroni, S.
Journal article
2015
Nitrogen electrochemically reduced to ammonia with hematite: Density-functional insights
Physical Chemistry Chemical Physics (2015)
Nguyen, M.-T. | Seriani, N. | Gebauer, R.
Preprint
2014
turboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Xiaochuan Ge | Simon J. Binnie | Dario Rocca | Ralph Gebauer | Stefano Baroni
Journal article
2014
Photo-driven oxidation of water on α-Fe<inf>2</inf>O<inf>3</inf> surfaces: An ab initio study
Journal of Chemical Physics (2014)
Nguyen, M.-T. | Seriani, N. | Piccinin, S. | Gebauer, R.
Journal article
2014
TurboTDDFT 2.0 - Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
Computer Physics Communications (2014)
Ge, X. | Binnie, S.J. | Rocca, D. | Gebauer, R. | Baroni, S.
Journal article
2014
Defective α-Fe<inf>2</inf>O<inf>3</inf>(0001): An ab Initio Study
ChemPhysChem (2014)
Nguyen, M.-T. | Seriani, N. | Gebauer, R.
Journal article
2014
Graphene supported on hematite surfaces: A density functional study
Journal of Physical Chemistry C (2014)
Nguyen, M.-T. | Gebauer, R.
Preprint
2013
Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory
Iurii Timrov | Nathalie Vast | Ralph Gebauer | Stefano Baroni
Preprint
2013
A favorably-scaling natural-orbital functional theory based on higher-order occupation probabilities
Ralph Gebauer | Morrel H. Cohen | Roberto Car
Journal article
2013
Electron energy loss and inelastic x-ray scattering cross sections from time-dependent density-functional perturbation theory
Physical Review B - Condensed Matter and Materials Physics (2013)
Timrov, I. | Vast, N. | Gebauer, R. | Baroni, S.
Journal article
2013
Water adsorption and dissociation on α-Fe<inf>2</inf>O <inf>3</inf>(0001): PBE+U calculations
Journal of Chemical Physics (2013)
Nguyen, M.-T. | Seriani, N. | Gebauer, R.
Journal article
2012
Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin
Journal of Chemical Physics (2012)
Douma, D.H. | M'Passi-Mabiala, B. | Gebauer, R.
Journal article
2012
Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
Physical Review B - Condensed Matter and Materials Physics (2012)
Rocca, D. | Ping, Y. | Gebauer, R. | Galli, G.
Journal article
2012
Erratum: Functional K-doping of eumelanin thin films: Density functional theory and soft x-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model (The Journal of Chemical Physics (2012) 136 204703))
Journal of Chemical Physics (2012)
Borghetti, P. | Ghosh, P. | Castellarin-Cudia, C. | Goldoni, A. | Floreano, L. | Cossaro, A. | Verdini, A. | Gebauer, R. | Drera, G. | Sangaletti, L.
Journal article
2012
Functional K-doping of eumelanin thin films: Density functional theory theory and soft x-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model
Journal of Chemical Physics (2012)
Borghetti, P. | Ghosh, P. | Castellarin-Cudia, C. | Goldoni, A. | Floreano, L. | Cossaro, A. | Verdini, A. | Gebauer, R. | Drera, G. | Sangaletti, L.
Journal article
2011
Simulating dye-sensitized TiO<inf>2</inf> heterointerfaces in explicit solvent: Absorption spectra, energy levels, and dye desorption
Journal of Physical Chemistry Letters (2011)
De Angelis, F. | Fantacci, S. | Gebauer, R.
Journal article
2011
Sustainable energy: How quantum chemistry can help
Europhysics News (2011)
Gebauer, R.
Journal article
2011
TurboTDDFT - A code for the simulation of molecular spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Computer Physics Communications (2011)
Malcioǧlu, O.B. | Gebauer, R. | Rocca, D. | Baroni, S.
Journal article
2011
A combined molecular dynamics and computational spectroscopy study of a dye-sensitized solar cell
New Journal of Physics (2011)
Gebauer, R. | De Angelis, F.
Journal article
2011
Dielectric and thermal effects on the optical properties of natural dyes: A case study on solvated cyanin
Journal of the American Chemical Society (2011)
Malcioǧlu, O.B. | Calzolari, A. | Gebauer, R. | Varsano, D. | Baroni, S.
Journal article
2011
Optical properties of dye sensitized tio<inf>2</inf> nanowires from time-dependent density functional theory
Physica Status Solidi - Rapid Research Letters (2011)
Hartmann Douma, D. | Gebauer, R.

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