Dr. rer. nat. Paul Jerabek
Dr. rer. nat. Paul Jerabek
Materials Design
Group LeaderPhone: +49 (4152) 87-2604
Fax: +49 (4152) 87-2625
Group Leader Computation & Simulation
- Multiscale simulations of metal hydride materials
- Density functional and wavefunction based first-principles methods
- Chemical bonding analysis
- Simulation of spectroscopic methods
- Chemisty of superheavy elements
since 10/2022 Deputy Head of Department
Helmholtz-Zentrum Hereon
Institute of Hydrogen Technology
Department of Materials Design
since 09/2019 Group Leader Computation & Simulation
Helmholtz-Zentrum Hereon
Institute of Hydrogen Technology
Department of Materials Design
2018-2019 Alexander-von-Humboldt Return Fellowship
Max-Planck-Institut für Kohlenforschung (Mühlheim an der Ruhr)
Department of Molecular Theory and Spectroscopy
2015-2018 Feodor-Lynen Fellow of the Humboldt Foundation
Massey University Auckland (New Zealand)
New Zealand Institute for Advanced Studies
Centre for Theoretical Chemistry and Physics
2014-2015 Scientist
Philipps-Universität Marburg
Department of Chemistry
RG Theoretical Chemistry
2010-2014 PhD Candidate
Philipps-Universität Marburg
Department of Chemistry
RG Theoretical Chemistry
2005-2010 Chemistry Studies (Diploma)
Philipps-Universität Marburg
Department of Chemistry
Publications since 2020
- Alvares, E.,Sellschopp, K.,Wang, B.,Kang, S.Y.,Klassen, T.,Wood, B.C.,Heo, T.W.,Jerabek, P.,Pistidda, C. (2024) . Multiscale modeling of metal-hydride interphases — quantification of decoupled chemo-mechanical energies. npj Computational Materials, Vol. 10, , , , 249. DOI: https://doi.org/10.1038/s41524-024-01424-1 . OPEN ACCESS
- Chandran, A.,Santhosh, A.,Pistidda, C.,Jerabek, P.,Aydin, R.C.,Cyron, C.J. (2024) . Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approaches. Frontiers in Materials, Vol. 11, , , , 1466793. DOI: https://doi.org/10.3389/fmats.2024.1466793 . OPEN ACCESS
- Hannappel, P.,Alvares, E.,Heubner, F.,Pistidda, C.,Jerabek, P.,Weißgärber, T. (2024) . Thermodynamic assessment of the Ce-H and CeNi5-H system. Calphad, Vol. 85, , , , 102701. DOI: https://doi.org/10.1016/j.calphad.2024.102701 . OPEN ACCESS
- Robb, M.G.,Bondi, L.,Rodríguez-Jiménez, S.,Garden, A.L.,Jerabek, P.,Brooker, S. (2024) . Predictable Electronic Tuning of FeII and RuII Complexes via Choice of Azine: Correlation of Ligand pKa with Epa(MIII/II) of Complex. Dalton Transactions, Vol. 53, , , , 1999-2007. DOI: https://doi.org/10.1039/D3DT03484D .
- Shang, Y.,Santhosh, A.,Jerabek, P.,Klassen, T.,Pistidda, C. (2024) . First-principles study on interfacial property in MgB2-based reactive hydride composites. Scripta Materialia, Vol. 240, , , , 115837. DOI: https://doi.org/10.1016/j.scriptamat.2023.115837 . OPEN ACCESS
- Robles-Navarro, A.,Jerabek, P.,Schwerdtfeger, P. (2024) . Tipping the balance between the bcc and fcc phase within the alkali and coinage metal groups. Angewandte Chemie - International Edition, Vol. 63, , , 1, e202313679. DOI: https://doi.org/10.1002/anie.202313679 . OPEN ACCESS