Paul Jerabekhttps://pauljerabek.de Multiscale simulation of metal hydrides for hydrogen storage.Ni–Cr Substitution in TiFe: An Integrated Experimental–Modeling Study of Phase Stability and Hydride Thermodynamicshttps://doi.org/10.1002/aesr.70243 Pericoli2026eThu, 01 Jan 2026 00:00:00 +0000 E. Pericoli, V. Ferretti, E. Alvares, P. Jerabek, C. Pistidda, L. Pasquini. Adv. Energy Sustain. Res.Relativistic effects are crucial for uranium-phosphorus bonding: a DFT study of cyclopentadienyluranium-phosphine complexeshttps://doi.org/10.1080/00268976.2025.2611400 Ahrens2026aThu, 01 Jan 2026 00:00:00 +0000 J.-E. Ahrens, P. Jerabek, L. Vondung. Mol. Phys.Role of Elemental Substitution on Hydrogen Incorporation in Characteristic Ti/Fe-Based Oxideshttps://doi.org/10.1021/acsaem.5c03738 Rowberg2026cThu, 01 Jan 2026 00:00:00 +0000 A. J. E. Rowberg, S. Kang, K. Sellschopp, P. Jerabek, T. W. Heo, B. C. Wood. ACS Appl. Energy Mater.Leveraging atomic disorder to modulate hydrogen storage thermodynamics in compositionally complex intermetallicshttps://doi.org/10.1002/idm2.70030 Shang2026bThu, 01 Jan 2026 00:00:00 +0000 Y. Shang, A. Santhosh, P. Jerabek, T. Klassen, C. Pistidda. Interdiscip. Mater.Predicting hydrogen storage capacity loss of FeTi by ab initio thermodynamic modelling of Fe–Ti–Si phase equilibriahttps://doi.org/10.1016/j.actamat.2025.121514 Dinachandran2025cThu, 01 Jan 2025 00:00:00 +0000 L. Dinachandran, E. Alvares, K. Sellschopp, T. Klassen, P. Jerabek, A. L. Garden. Acta Mater.TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeePMDhttps://doi.org/10.3389/fmats.2025.1591955 Chandran2025eThu, 01 Jan 2025 00:00:00 +0000 A. Chandran, A. Santhosh, P. Jerabek, R. C. Aydin, C. J. Cyron. Front. Mater.Low-temperature regeneration of metal hydride after impurity gas exposurehttps://doi.org/10.1016/j.actamat.2025.121398 Shang2025dThu, 01 Jan 2025 00:00:00 +0000 Y. Shang, A. Santhosh, M. Ante, L. Wimbert, P. Jerabek, T. Schupp, T. Klassen, C. Pistidda. Acta Mater.High Ionic Conduction in Rb- and Cs-Mixed Cation Amide for Energy Storagehttps://doi.org/10.1002/smll.202502943 Le2025bThu, 01 Jan 2025 00:00:00 +0000 T. T. Le, K. Sellschopp, F. Murgia, A. L. Garden, S. Bordignon, J. P. Embs, M. R. Chierotti, A. Schökel, F. Karimi, P. Jerabek, T. Klassen, C. Pistidda. SmallA Thermodynamic Approach to Model Multicomponent FeTi-based Alloys for Hydrogen Storagehttps://doi.org/10.1016/j.scriptamat.2024.116516 Alvares2025aThu, 01 Jan 2025 00:00:00 +0000 E. Alvares, A. J. E. Rowberg, K. Sellschopp, B. C. Wood, T. Klassen, P. Jerabek, C. Pistidda. Scr. Mater.Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energieshttps://doi.org/10.1038/s41524-024-01424-1 Anon2024cThu, 01 Jan 2024 00:00:00 +0000 E. Alvares, K. Sellschopp, B. Wang, S. Kang, T. Klassen, T. W. Heo, T. Klassen, P. Jerabek, C. Pistidda. npj Comput. Mater.Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approacheshttps://doi.org/10.3389/fmats.2024.1466793 Chandran2024eThu, 01 Jan 2024 00:00:00 +0000 A. Chandran, A. Santhosh, C. Pistidda, P. Jerabek, R. Aydin, C. J. Cyron. Front. Mater.Thermodynamic assessment of the Ce-H and CeNi5-H systemhttps://doi.org/10.1016/j.calphad.2024.102701 Hannappel2024dThu, 01 Jan 2024 00:00:00 +0000 P. Hannappel, E. Alvares, F. Heubner, C. Pistidda, P. Jerabek, T. Weißgärber. CalphadPredictable electronic tuning of FeII and RuII complexes via choice of azine: correlation of ligand pKa with Epa(MIII/II) of complexhttps://doi.org/10.1039/d3dt03484d Robb2024bThu, 01 Jan 2024 00:00:00 +0000 M. Robb, L. Bondi, S. Rodriguez‐Jimenez, A. Garden, P. Jerabek, S. Brooker. Dalton Trans.Tipping the balance between the bcc and fcc phase within the alkali and coinage metal groupshttps://doi.org/10.1002/anie.202313679 Roblesnavarro2024aThu, 01 Jan 2024 00:00:00 +0000 A. Robles-Navarro, P. Jerabek, P. Schwerdtfeger. Angew. Chem. Int. Ed.First-principles study on interfacial property in MgB2-based reactive hydride compositeshttps://doi.org/10.1016/j.scriptamat.2023.115837 Shang2024fThu, 01 Jan 2024 00:00:00 +0000 Y. Shang, A. Santhosh, P. Jerabek, T. Klassen, C. Pistidda. Scr. Mater.Low-Cost, Multifunctional, and Sustainable Sodium Sulfido Ferrate(II)https://doi.org/10.1021/acs.inorgchem.3c00008 Ghazanfari2023dThu, 01 Jan 2023 00:00:00 +0000 M. Ghazanfari, K. Siemensmeyer, A. Santhosh, J. Vrijmoed, M. Tallu, S. Dehnen, P. Jerabek, G. Thiele. Inorg. Chem.Ultra-lightweight compositionally complex alloys with large ambient-temperature hydrogen storage capacityhttps://doi.org/10.1016/j.mattod.2023.06.012 Shang2023cThu, 01 Jan 2023 00:00:00 +0000 Y. Shang, Z. Lei, E Alvares, S. Garroni, R. Dore, M. Rustici, S. Enzo, A. Schökel, Y. Shi, P. Jerabek, Z. Lu, T. Klassen, C. Pistidda. Mater. TodayInfluence of near-surface oxide layers on TiFe hydrogenation - Mechanistic insights and implications for hydrogen storage applicationshttps://doi.org/10.1039/D3TA02205F Santhosh2023bThu, 01 Jan 2023 00:00:00 +0000 A. Santhosh, S. Kang, N. Keilbart, B. C. Wood, T. Klassen, P. Jerabek, M. Dornheim. J. Mater. Chem. AExperimental and Computational Studies on the Formation of Mixed Amide-Hydride Solid Solutions for CsNH2-CsH Systemhttps://doi.org/10.1016/j.rineng.2023.100895 Le2023aThu, 01 Jan 2023 00:00:00 +0000 T.-T. Le, A. Santhosh, S. Bordignon, M. R. Chierotti, P. Jerabek, T. Klassen, C. Pistidda. Results in EngineeringMagnesium- and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and propertieshttps://doi.org/10.1088/2516-1083/ac7190 Pasquini2022cThu, 01 Jan 2022 00:00:00 +0000 L. Pasquini, K. Sakaki, E. Akiba, P. Jerabek et al.. Prog. Energy