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)

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)

Nagaraju Myakala, S., Rabl, H., Schubert, J. S., Batool, S., Ayala, P., Apaydin, D. H., Cherevan, A., & Eder, D. (2024). MOCHAs: An emerging class of materials for photocatalytic H₂ production. Small, Article 2400348. https://doi.org/10.1002/smll.202400348 ( reposiTUm)

Batool, S., Schubert, J. S., Ayala, P., Saito, H., Sampaio, M. J., Da Silva, E. S., Silva, C. G., Faria, J. L., Eder, D., & Cherevan, A. (2024). A thiomolybdate cluster for visible-light-driven hydrogen evolution: comparison of homogeneous and heterogeneous approaches. Sustainable Energy & Fuels, 8(6), 1225–1235. https://doi.org/10.1039/d3se01658g ( reposiTUm)

Feyersinger, F., Hartmann, P. E., Hoja, J., Reinholdt, P., Libisch, F., Kongsted, J., Puschnig, P., & Boese, A. D. (2024). Dissociation Energies via Embedding Techniques. JOURNAL OF PHYSICAL CHEMISTRY A, 128(42), 9275–9286. https://doi.org/10.1021/acs.jpca.4c02851 ( reposiTUm)

Kumar, A. M., Yagodkin, D., Rosati, R., Bock, D., Schattauer, C., Tobisch, S., Hagel, J., Höfer, B., Kirchhof, J. N., Hernández López, P., Burfeindt, K., Heeg, S., Gahl, C., Libisch, F., Malic, E., & Bolotin, K. I. (2024). Strain fingerprinting of exciton valley character in 2D semiconductors. Nature Communications, 15(1), 1–8. https://doi.org/10.1038/s41467-024-51195-y ( reposiTUm)

Libisch, F. (2024, February 15). Large-scale models from density functional theory [Presentation]. International Workshop on Multiscale Computational Design for Heterogeneous Functional Materials 2024, Neapel, Italy. ( reposiTUm)

Libisch, F. (2024, September 26). Modeling strain and moiré effects in large-scale reconstructions [Presentation]. Seminar Invitation, Fritz Haber Institute Berlin, Germany. ( reposiTUm)

Scharinger, F., Eisele, L., Stagel, K., Piotrowska, J. A., Hulaj, B., Schröder, K., & TU Wien. (2024, October 21). THE ERC PROJECT CARBOFLOW [Poster Presentation]. 1st MECS Booster, Waidhofen an der Ybbs, Austria. http://hdl.handle.net/20.500.12708/206751 ( reposiTUm)

Comas Vives, A. (2024, October 23). Nature of active sites in CO2 hydrogenation catalysts [Poster Presentation]. 1st MECS Booster Program, Waidhofen an der Ybbs, Austria. ( reposiTUm)