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Wang, C., Sombut, P., Puntscher, L., Barama, N., Hao, M., Kraushofer, F., Pavelec, J., Meier, M., Libisch, F., Schmid, M., Diebold, U., Franchini, C., & Parkinson, G. S. (2026). Hydrogen Activation via Dihydride Formation on a Rh₁/Fe₃O₄(001) Single‐Atom Catalyst. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 65(14), Article e25745. https://doi.org/10.1002/anie.202525745 ( reposiTUm)

Parkinson, G. (2025). “Single-atom” catalysis: An opportunity for surface science. Surface Science, 754, 1–7. https://doi.org/10.1016/j.susc.2024.122687 ( reposiTUm)

Kraushofer, F., Imre, A. M., Franceschi, G., Kißlinger, T., Rheinfrank, E. H., Schmid, M., Diebold, U., Hammer, L., & Riva, M. (2025). ViPErLEED package I: Calculation of I(V) curves and structural optimization. Physical Review Research (PRResearch), 7(1), Article 013005. https://doi.org/10.1103/PhysRevResearch.7.013005 ( reposiTUm)

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Pollitt, S., Haunold, T., Hossain, S., Behrendt, G., Stöger-Pollach, M., Kawawaki, T., Barrabés, N., Behrens, M., Negishi, Y., & Rupprechter, G. (2025). Engineering Catalytic Efficiency by Thiolate-Protected Trimetallic (Cu, Pd, Au) Nanoclusters: Single-Atom Alloy Catalysts for Water–Gas Shift. ACS Catalysis, 15(17), 15459–15474. https://doi.org/10.1021/acscatal.5c04165 ( reposiTUm)

Schörghuber, J., Bučková, N., Heid, E. C., & Madsen, G. K. H. (2025). From flat to stepped: active learning frameworks for investigating local structure at copper-water interfaces. Physical Chemistry Chemical Physics, 27(17), 9169–9177. https://doi.org/10.1039/d5cp00396b ( reposiTUm)

Hütner, J. I., Conti, A., Kugler, D., Sabath Franziska, Dreier, K. N., Stammler, H.-G., Mittendorfer, F., Kühnle Angelika, Schmid, M., Diebold, U., & Balajka, J. (2025). Surface reconstructions govern ice nucleation on silver iodide. Science Advances, 11(44), Article eaea2378. https://doi.org/10.1126/sciadv.aea2378 ( reposiTUm)

Wadhwa, P., Schmid, M., & Kresse, G. (2025). Machine learning study of surface reconstructions of the Cu₂O(111) surface. Physical Review B, 112(20), Article 205420. https://doi.org/10.1103/sfjm-1gyr ( reposiTUm)

Yigit, N., Föttinger, K., Bernardi, J., & Rupprechter, G. (2025). Preferential CO oxidation (PROX) on LaCoO₃–based catalysts: Effect of cobalt oxidation state on selectivity. Journal of Catalysis, 443, Article 115973. https://doi.org/10.1016/j.jcat.2025.115973 ( reposiTUm)

Li, W., Shi, J., Tangpakonsab, P. L., Zhang, B., Haunold, T., Genest, A., Yigit, N., Atzl, L., Kokkonen, E., Qin, Y., & Rupprechter, G. (2025). Synergy of Oxygen and Water in Ceria-Catalyzed Direct Conversion of Methane to Methanol under Continuous Flow. ACS Catalysis, 15, 20496–20511. https://doi.org/10.1021/acscatal.5c05829 ( reposiTUm)

Unglert, N., Pártay, L. B., & Madsen, G. K. H. (2025). Replica Exchange Nested Sampling. Journal of Chemical Theory and Computation, 21(15), 7304–7319. https://doi.org/10.1021/acs.jctc.5c00588 ( reposiTUm)

Sidorowicz, A., Wicht, T., Stöger-Pollach, M., Licheri, R., Cao, G., Concas, A., & Rupprechter, G. (2025). Influence of MXene and TiO₂ on the Performance of Microalgae-Derived Ru-Based Catalysts for CO₂ Hydrogenation to Methane. ACS Catalysis, 15(17), 15261–15278. https://doi.org/10.1021/acscatal.5c04285 ( reposiTUm)

Sokolovic, I., Guedes Eduardo B., van Waas, T. P., Guo Fei, Poncé Samuel, Polley, C., Schmid, M., Diebold, U., Radović Milan, Setvin, M., & Dil, J. H. (2025). Duality and degeneracy lifting in two-dimensional electron liquids on SrTiO₃(001). Nature Communications, 16, Article 4594. https://doi.org/10.34726/11959 ( reposiTUm)

Tampieri, A., Romanelli, F., Pittenauer, M., Lederer, T., & Föttinger, K. (2025). Phase-Dependent Catalytic Oxidation of Secondary Alcohols Using Spinel Cobaltite Catalysts Under Liquid- and Gas-Phase Flow Conditions. ChemCatChem, 17(22), Article e00778. https://doi.org/10.1002/cctc.202500778 ( reposiTUm)

Jiang, Y., Tangpakonsab, P. (Lewis), Genest, A., Rupprechter, G., & Mirsaidov, U. (2025). Operando TEM Study of Partial Oxidation of Methane Over Pd Nanoparticles. Advanced Science, 12(43), Article e07303. https://doi.org/10.1002/advs.202507303 ( reposiTUm)

Phichairatanaphong, O., Yigit, N., Wicht, T., Kuboon, S., Witoon, T., Rupprechter, G., Chareonpanich, M., & Donphai, W. (2025). Calcium-Functionalized MgCeAl-Supported Nickel Catalysts for Enhancing Syngas Production via Dry Reforming. Industrial & Engineering Chemistry Research, 64(24), 11782–11793. https://doi.org/10.1021/acs.iecr.5c00941 ( reposiTUm)

Sringam, S., Thansiriphat, P., Witoon, T., Donphai, W., Chareonpanich, M., Wattanakit, C., Sohn, H., Yigit, N., Rupprechter, G., & Seubsai, A. (2025). Direct conversion of methane to value-added hydrocarbons using alkali metal-promoted cobalt catalysts. RSC Advances, 15(28), 23103–23114. https://doi.org/10.1039/d5ra02408k ( reposiTUm)

Maqbool, Q., Aharanwa, H. U., Stöger-Pollach, M., & Rupprechter, G. (2025). Upcycling hazardous waste into high-performance Ni/η-Al₂O₃ catalysts for CO₂ methanation. Green Chemistry, 27(10), 2706–2722. https://doi.org/10.1039/d4gc05217j ( reposiTUm)

Heid, E. C., Schörghuber, J., Wanzenböck, R., & Madsen, G. K. H. (2024). Spatially Resolved Uncertainties for Machine Learning Potentials. Journal of Chemical Information and Modeling, 64(16), 6377–6387. https://doi.org/10.1021/acs.jcim.4c00904 ( reposiTUm)

Chanka, N., Donphai, W., Chareonpanich, M., Faungnawakij, K., Rupprechter, G., & Seubsai, A. (2024). Potassium Permanganate-Impregnated Amorphous Silica-Alumina Derived from Sugar Cane Bagasse Ash as an Ethylene Scavenger for Extending Shelf Life of Mango Fruits. ACS Omega, 9(6), 6749–6760. https://doi.org/10.1021/acsomega.3c08119 ( reposiTUm)

Kovács, P., Heid, E., De Landsheere, J., & Madsen, G. K. H. (2024). LoGAN: local generative adversarial network for novel structure prediction. MACHINE LEARNING-SCIENCE AND TECHNOLOGY, 5(3), 1–10. https://doi.org/10.1088/2632-2153/ad7a4d ( reposiTUm)

Sidorowicz, A., Yigit, N., Wicht, T., Stöger-Pollach, M., Concas, A., Orrù, R., Cao, G., & Rupprechter, G. (2024). Microalgae-derived Co₃O₄ nanomaterials for catalytic CO oxidation. RSC Advances, 14(7), 4575–4586. https://doi.org/10.1039/d4ra00343h ( reposiTUm)

Ryan, P. T. P., Sombut, P., Rafsanjani-Abbasi, A., Wang, C., Eratam, F., Goto, F., Franchini, C., Diebold, U., Meier, M., Duncan, D. A., & Parkinson, G. S. (2024). Quantitative Measurement of Cooperative Binding in Partially Dissociated Water Dimers at the Hematite “R-Cut” Surface. JOURNAL OF PHYSICAL CHEMISTRY C, 128(40), 16977–16985. https://doi.org/10.1021/acs.jpcc.4c04537 ( reposiTUm)

Lasemi, N., Liedl, G., & Rupprechter, G. (2023). Formation of Periodic Surface Structures by Multipulse Femtosecond Laser Processing of Au-Coated Ni in Various Fluids. ACS Applied Engineering Materials, 1(4), 1263–1276. https://doi.org/10.1021/acsaenm.3c00070 ( reposiTUm)

Phichairatanaphong, O., Yigit, N., Rupprechter, G., Chareonpanich, M., & Donphai, W. (2023). Highly efficient conversion of greenhouse gases using a quadruple mixed oxide-supported nickel catalyst in reforming process. Industrial & Engineering Chemistry Research, 62(40), 16254–16267. https://doi.org/10.1021/acs.iecr.3c02030 ( reposiTUm)

Gericke, S. M., Kauppinen, M. M., Wagner, M., Riva, M., Franceschi, G., Posada-Borbón, A., Rämisch, L., Pfaff, S., Rheinfrank, E., Imre, A. M., Preobrajenski, A. B., Appelfeller, S., Blomberg, S., Merte, L. R., Zetterberg, J., Diebold, U., Grönbeck, H., & Lundgren, E. (2023). Effect of different In₂O₃(111) surface terminations on CO₂ adsorption. ACS Applied Materials and Interfaces, 15(38), 45367–45377. https://doi.org/10.1021/acsami.3c07166 ( reposiTUm)

Carrete, J., Montes-Campos, H., Wanzenböck, R., Heid, E., & Madsen, G. K. H. (2023). Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning. Journal of Chemical Physics, 158(20), Article 204801. https://doi.org/10.1063/5.0146905 ( reposiTUm)

Franceschi, G., Heller, R., Schmid, M., Diebold, U., & Riva, M. (2023). Evolution of the surface atomic structure of multielement oxide films: curse or blessing? Nanoscale Advances, 5(24), 7009–7017. https://doi.org/10.1039/D3NA00847A ( reposiTUm)

Gamba, O., Eder, M. M. J., Poglitsch, M., Pavelec, J., Sombut, P., Meier, M., Diebold, U., Schmid, M., & Parkinson, G. (2023). Formation and stability of Fe-rich terminations of the Fe₃O₄(001) surface. Materials Research Express, 10(11), Article 116517. https://doi.org/10.1088/2053-1591/ad0ac5 ( reposiTUm)

Puntscher, L., Sombut, P., Wang, C., Ulreich, M., Pavelec, J., Rafsanjani-Abbasi, A., Meier, M., Lagin, A., Setvin, M., Diebold, U., Franchini, C., Schmid, M., & Parkinson, G. S. (2023). A multitechnique study of C₂H₄ adsorption on Fe₃O₄(001). JOURNAL OF PHYSICAL CHEMISTRY C, 127(37), 18378–18388. https://doi.org/10.1021/acs.jpcc.3c03684 ( reposiTUm)

Corrias, M., Papa, L., Sokolović, I., Birschitzky, V., Gorfer, A., Setvin, M., Schmid, M., Diebold, U., Reticcioli, M., & Franchini, C. (2023). Automated real-space lattice extraction for atomic force microscopy images. Machine Learning: Science and Technology, 4(1), Article 015015. https://doi.org/10.1088/2632-2153/acb5e0 ( reposiTUm)

Raab, M., Zeininger, J., Suchorski, Y., Genest, A., Weigl, C., & Rupprechter, G. (2023). Lanthanum modulated reaction pacemakers on a single catalytic nanoparticle. Nature Communications, 14(1), Article 7186. https://doi.org/10.1038/s41467-023-43026-3 ( reposiTUm)

Tampieri, A., Föttinger, K., Barrabés Rabanal, N., & Medina, F. (2022). Catalytic aldol condensation of bio-derived furanic aldehydes and acetone: Challenges and opportunities. Applied Catalysis B: Environmental, 319, Article 121889. https://doi.org/10.1016/j.apcatb.2022.121889 ( reposiTUm)

Parkinson, G. (2025, August 19). “Single-Atom” Catalysis: Atomic-Scale Insights [Conference Presentation]. ACS Fall Meeting 2025, Washington DC, United States of America (the). ( reposiTUm)

Kubin, A. (2024, May 21). Dynamical Stability of the Surface Diffusion Flow in the Flat Torus [Conference Presentation]. SIAM Conference on Mathematical Aspects of Materials Science (MS 2024), Pittsburgh, United States of America (the). ( reposiTUm)

Wanzenböck, R. (2023, February 14). Accelerated Search for Surface Reconstructions through Chemical and Structural Space [Conference Presentation]. TAming COmplexity in Materials Modeling (TACO) 2nd Annual PhD Workshop, Schladming, Austria. http://hdl.handle.net/20.500.12708/193593 ( reposiTUm)

Wanzenböck, R., Buchner, F., Carrete Montana, J., & Madsen, G. K. H. (2023, September). Accelerated Search for Surface Reconstructions [Poster Presentation]. Joint TACO-NanoCat Conference 2023, Wien, Austria. ( reposiTUm)

Pittenauer, M., & Föttinger, K. (2022, September 15). Structure and reactivity of mixed oxide nanoparticles: progress and next steps [Conference Presentation]. TACO Retreat 2022, Frankenfels, Austria. ( reposiTUm)

Föttinger, K. (2022, April 8). In situ studies of catalysts for unravelling structure dynamics and reaction mechanisms [Presentation]. Institutsseminar Jagiellonian University Krakov, Austria. ( reposiTUm)

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