Institute of Theoretical Chemistry: Selected Publications
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Publications in 2026
- Udaykumar Gajera, Mohsen Sotoudeh, Kanchan Sarkar, Axel Groß, DISCOVER: A physics-informed, GPU-accelerated symbolic regression framework, submitted, posted on arXiv, DOI: 10.48550/arXiv.2602.06986
[ Preprint, arXiv ] - Miftahussurur Hamidi Putra, Alexander Mengele, Benedikt Bagemihl, Sven Rau, Michael Busch, Axel Groß, Elucidation of the Hydrogen Evolution Reaction on a Photochemical Molecular Device, submitted, posted on Research Square, DOI: 10.21203/rs.3.rs-5775846/v1
[ Preprint, Research Square ] - Weihao Li, Johannes Döhn, Xiao Han, Licheng Zhang, Dave M. Pickup, Xiong Xiao, Yidong Miao, Arun Kumar Samuel, Emily Draper, Alan V. Chadwick, Stephen Sproules, Stephen Cottrell, Alan Drew, Changhua An, Axel Gross, Alexey Y. Ganin, Lithiation-Driven LiCrSe2 Shell Growth on Metallic CrSe2 Core Governs the Plateau–Slope Behavior, Adv. Science, accepted for publication, DOI: 10.1002/advs.202523702
- Jing Liu and Axel Groß, Exploring the hydrogen evolution reaction performance on a borophene monolayer, Phys. Rev. Mat., accepted for publication, Doi: 10.1103/kk8v-1b2l, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-vtj3k
[ Preprint, Phys. Rev. Mat. online, ChemRxiv ] - Fabiola Domínguez-Flores, Axel Groß, and Wolfgang Schmickler, The effect of weakly adsorbed cations on the Helmholtz capacitance of metal-water interfaces, J. Phys. Chem. C 130, 2475–2481 (2026), Open Access, DOI: 10.1021/acs.jpcc.5c08002
[ Paper, JPCC online ] - Jonas Lindner, Ulrich Ross, Tobias Meyer, Sung Sakong, Axel Groß, Michael Seibt, Christian Jooss, Atomic Scale Ordering of Liquid Water at a Dynamic Pt(111) Interface Under Electrochemical Conditions Imaged by Electron Holography, Adv. Energy Mat. e05756 (2026), DOI: 10.1002/aenm.202505756, Open Access
[ Paper, Adv. Energy Mater. online ] - Sebastian Baumgart, Mohsen Sotoudeh, Ivano E. Castelli, Axel Groß, Improved calculation framework for Prussian Blue analogues as a battery material, EES Batteries 2, 220-237 (2026), DOI: 10.1039/D5EB00211G, Open Access, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-s63k4
[ Paper, EES Batteries, SI, ChemRxiv ] - Haocheng Guo, Mohsen Sotoudeh, Sri Rezeki, Yang Hu, Robert Leiter, Julia Wellmann, Maximilian Fichtner, Martin Oschatz, Axel Groß, Simon Fleischmann, Regulating solvent co-intercalation in bi-layered vanadium oxides for zinc-ion batteries by nanoconfinement chemistry, Angew. Chem. Int. Ed. 65, e20990 (2026), DOI: 10.1002/anie.202520990, Open Access, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-wbkcl
[ Paper, Angew. Chem. Int. Ed. online, ChemRxiv ] - Jafar Azizi, Axel Groß, Holger Euchner, Tailoring adsorption properties of graphitic surfaces: Towards improved anode materials for Li- and post-Li ion batteries, Batteries Supercaps 9, e202500382 (2026), Open Access, DOI: 10.1002/batt.202500382
[ Paper, Batteries Supercaps online ] - Andrey A. Koverga, Edson A. Ticianelli, and Axel Groß, Interaction of Li, Na and K overlayers with Pt(111): structure and fundamental properties, Appl. Surf Sci. 718, 164918 (2026) , Open Access, DOI: 10.1016/j.apsusc.2025.164918, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2025-c7h32
[ Paper, Appl. Surf. Sci. online, ChemRxiv ]