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

Journal article
2024
Biaxial compressive strain enhances calcium binding and mobility on two-dimensional Sc2C: a density functional theory investigation
Physical Chemistry Chemical Physics (2024)
Darwin B. Putungan | Christian Loer T. Llemit | Alexandra B. Santos-Putungan | Roland V. Sarmago | Ralph Gebauer
Journal article
2024
How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH3
Physical Chemistry Chemical Physics (2024)
Hua-Jian Tan | Rutong Si | Xi-Bo Li | Zhen-Kun Tang | Xiao-Lin Wei | Nicola Seriani | Wen-Jin Yin | Ralph Gebauer
Journal article
2024
The Role of Water Molecules on Polaron Behavior at Rutile (110) Surface: A Constrained Density Functional Theory Study
The Journal of Physical Chemistry Letters (2024)
Yun-Bo Li | Rutong Si | Bo Wen | Xiao-Lin Wei | Nicola Seriani | Wen-Jin Yin | Ralph Gebauer
Journal article
2023
The Oxygen Evolution Reaction at MoS2 Edge Sites: The Role of a Solvent Environment in DFT-Based Molecular Simulations
Molecules (2023)
Estefania German | Ralph Gebauer
Journal article
2023
Investigation of the effect of thermal annealing of Ni-cobaltite nanoparticles on their structure, electronic properties and performance as catalysts for the total oxidation of dimethyl ether
Catalysis Science & Technology (2023)
Daniel Onana Mevoa | Stephane Kenmoe | Muhammad Waqas | Dick Hartmann Douma | Daniel Manhouli Daawe | Katia Nchimi Nono | Ralph Gebauer | Patrick Mountapmbeme Kouotou
Journal article
2023
Self-doped p–n junctions with high carrier concentration in 2D GaN/MoSSe heterostructures: a first-principles study
Journal of Materials Chemistry A (2023)
Dawei Deng | Rutong Si | Bo Wen | Nicola Seriani | Xiaolin Wei | Wen-Jin Yin | Ralph Gebauer
Journal article
2023
Oxygen Vacancies in Zirconia and Their Migration: The Role of Hubbard-U Parameters in Density Functional Theory
Crystals (2023)
Ralph Gebauer
Journal article
2022
Hematite surfaces: Band bending and local electronic states
Physical Review Materials (2022)
Ralph Gebauer | Samare Rostami | N. Seriani | R. Gebauer
Journal article
2022
Oxygen vacancy suppress room temperature ferromagnetism of p-type Cu doped ZnO: Synthesis and density functional theory
Micro and Nanostructures (2022)
Ralph Gebauer | Hassan Ahmoum | Guojian Li | Mourad Boughrara | Ralph Gebauer | Mohd Sukor Su'ait | Karim Tanji | Mohamed Kerouad | Qiang Wang
Journal article
2021
Ab-initio, Monte Carlo and experimental investigation on structural, electronic and magnetic properties of Zn<inf>1-x</inf>Ni<inf>x</inf>O nanoparticles prepared via sol-gel method
Journal of Alloys and Compounds (2021)
Ahmoum, H. | Li, G. | Piao, Y. | Liu, S. | Gebauer, R. | Boughrara, M. | Su'ait, M.S. | Kerouad, M. | Wang, Q.
Journal article
2021
Short hydrogen bonds enhance nonaromatic protein-related fluorescence
Proceedings of the National Academy of Sciences of the United States of America (2021)
Stephens, A.D. | Qaisrani, M.N. | Ruggiero, M.T. | Mirón, G.D. | Morzan, U.N. | González Lebrero, M.C. | Jones, S.T.E. | Poli, E. | Bond, A.D. | Woodhams, P.J. | Kleist, E.M. | Grisanti, L. | Gebauer, R. | Zeitler, J.A. ...
Journal article
2021
Sol-gel prepared Cu<sub>2</sub>ZnSnS<sub>4</sub> (CZTS) semiconductor thin films: Role of solvent removal processing temperature
Materials Science in Semiconductor Processing (2021)
Ahmoum, H. | Chelvanathan, P. | Su'ait, M.S. | Boughrara, M. | Li, G. | Gebauer, R. | Sopian, K. | Kerouad, M. | Amin, N. | Wang, Q.
Journal article
2021
Surface oxidation for enhancing the hydrogen evolution reaction of metal nitrides: A theoretical study on vanadium nitride
Materials Advances (2021)
Adimi, S. | Qi, W. | Thomas, T. | Gebauer, R. | Yang, M. | Ruan, S.
Journal article
2021
Accurate and flexible neural-network interatomic potential for mixed materials: TixZr1−xO2 from bulk to clusters and nanoparticles
Physical Review Materials (2021)
S. Rostami | N. Seriani | S. A. Ghasemi | R. Gebauer
Journal article
2020
DFT insights into electrocatalytic CO<inf>2</inf> reduction to methanol on α-Fe<inf>2</inf>O<inf>3</inf>(0001) surfaces
Physical Chemistry Chemical Physics (2020)
Kumar, N. | Seriani, N. | Gebauer, R.
Journal article
2020
Heterostructures of ϵ-Fe<inf>2</inf>O<inf>3</inf>and α-Fe<inf>2</inf>O<inf>3</inf>: Insights from density functional theory
RSC Advances (2020)
Ahamed, I. | Seriani, N. | Gebauer, R. | Kashyap, A.
Journal article
2020
Why are MoS<inf>2</inf> monolayers not a good catalyst for the oxygen evolution reaction?
Applied Surface Science (2020)
German, E. | Gebauer, R.
Journal article
2020
The oxygen evolution reaction in hematite - Carbon nanotube composites: Insights from density functional theory
Computational Condensed Matter (2020)
Lodvert Tchibota Poaty | Bernard M’Passi-Mabiala | Ralph Gebauer
Journal article
2019
Structural and dynamical heterogeneities at glutamine-water interfaces
Physical Chemistry Chemical Physics (2019)
Qaisrani, M.N. | Grisanti, L. | Gebauer, R. | Hassanali, A.
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 -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
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.

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