Ralph Gebauer

Permanent Scientific Staff
Senior Research Scientist
Ralph Gebauer
Condensed Matter and Statistical Physics
+39 040 2240 4344
rgebauer@ictp.it
+39 040 2240 4344
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
 

Publications

Journal article
2019
Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study
Journal of Chemical Physics (2019)
Ulman, K. | Poli, E. | Seriani, N. | Piccinin, S. | Gebauer, R.
Journal article
2018
Magnetoelectric ϵ -Fe2O3: DFT study of a potential candidate for electrode material in photoelectrochemical cells
Journal of Chemical Physics (2018)
Ahamed, I. | Ulman, K. | Seriani, N. | Gebauer, R. | Kashyap, A.
Journal article
2018
Magnetoelectric ϵ -Fe<inf>2</inf>O<inf>3</inf>: DFT study of a potential candidate for electrode material in photoelectrochemical cells
Journal of Chemical Physics (2018)
Ahamed, I. | Ulman, K. | Seriani, N. | Gebauer, R. | Kashyap, A.
Journal article
2018
Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid
European Physical Journal B (2018)
Gebauer, R. | Cohen, M.H. | Car, R.
Journal article
2018
Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces
Journal of Molecular Modeling (2018)
Poaty, L.T. | Ulman, K. | Seriani, N. | M’Passi-Mabiala, B. | Gebauer, R.
Journal article
2017
Hydrogen divacancy diffusion: A new perspective on H migration in MgH2 materials for energy storage
Physical Chemistry Chemical Physics (2017)
German, E. | Gebauer, R.
Journal article
2017
Advanced capabilities for materials modelling with Quantum ESPRESSO
Journal of Physics Condensed Matter (2017)
Giannozzi, P. | Andreussi, O. | Brumme, T. | Bunau, O. | Buongiorno Nardelli, M. | Calandra, M. | Car, R. | Cavazzoni, C. | Ceresoli, D. | Cococcioni, M. | Colonna, N. | Carnimeo, I. | Dal Corso, A. | De Gironcoli, S. ...
Journal article
2017
Hole localization in Fe2 O3 from density functional theory and wave-function-based methods
Physical Review Materials (2017)
Ansari, N. | Ulman, K. | Camellone, M.F. | Seriani, N. | Gebauer, R. | Piccinin, S.
Journal article
2017
Hydrogen divacancy diffusion: A new perspective on H migration in MgH<inf>2</inf> materials for energy storage
Physical Chemistry Chemical Physics (2017)
German, E. | Gebauer, R.
Journal article
2017
A Unified Picture of Water Oxidation on Bare and Gallium Oxide-Covered Hematite from Density Functional Theory
ACS Catalysis (2017)
Ulman, K. | Nguyen, M.-T. | Seriani, N. | Piccinin, S. | Gebauer, R.
Journal article
2017
Structure-property relationship of π-extended boron-dipyrromethene derivatives towards optoelectronic applications
Dyes and Pigments (2017)
Songkhao, J. | Banerjee, R. | Debnath, S. | Narasimhan, S. | Wannaprom, N. | Vanalabhpatana, P. | Seriani, N. | Gebauer, R. | Thamyongkit, P.
Journal article
2017
A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils
Physical Chemistry Chemical Physics (2017)
Grisanti, L. | Pinotsi, D. | Gebauer, R. | Kaminski Schierle, G.S. | Hassanali, A.A.
Journal article
2017
Ab initio study of electron energy loss spectra of bulk bismuth up to 100 eV
Physical Review B (2017)
Timrov, I. | Markov, M. | Gorni, T. | Raynaud, M. | Motornyi, O. | Gebauer, R. | Baroni, S. | Vast, N.
Journal article
2016
Improvement of Hydrogen Vacancy Diffusion Kinetics in MgH2 by Niobium- and Zirconium-Doping for Hydrogen Storage Applications
Journal of Physical Chemistry C (2016)
German, E. | Gebauer, R.
Journal article
2016
Passivation of surface states of α-Fe2O3(0001) surface by deposition of Ga2O3 overlayers: A density functional theory study
Journal of Chemical Physics (2016)
Ulman, K. | Nguyen, M.-T. | Seriani, N. | Gebauer, R.
Preprint
2016
A well-scaling natural orbital theory
Ralph Gebauer | Morrel H. Cohen | Roberto Car
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
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
2015
On the electronic, structural, and thermodynamic properties of Au supported on α -Fe2O3 surfaces and their interaction with CO
Journal of Chemical Physics (2015)
Nguyen, M.-T. | Farnesi Camellone, M. | 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.
Journal article
2014
Defective α-Fe2O3(0001): An ab Initio Study
ChemPhysChem (2014)
Nguyen, M.-T. | Seriani, N. | Gebauer, R.
Journal article
2014
Photo-driven oxidation of water on α-Fe2O3 surfaces: An ab initio study
Journal of Chemical Physics (2014)
Nguyen, M.-T. | Seriani, N. | Piccinin, S. | 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

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