Publications of Lucas Foppa

Rivera-Arrieta, H. I.; Foppa, L.: Rules Describing CO₂ Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial Intelligence. ACS Catalysis 15 (4), pp. 2916 - 2926 (2025)

Bellini, G.; Koch, G.; Girgsdies, F.; Dong, J.; Carey, S.; Timpe, O.; Auffermann, G.; Scheffler, M.; Schlögl, R.; Foppa, L. et al.; Trunschke, A.: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial Intelligence. Angewandte Chemie International Edition 64 (6), e202417812 (2025)

Miyazaki, R.; Faraji, S.; Levchenko, S. V.; Foppa, L.; Scheffler, M.: Vibrational frequencies utilized for the assessment of exchange-correlation functionals in the description of metal-adsorbate systems: C₂H₂ and C₂H₄ on transition-metal surfaces. Catalysis Science & Technology 14 (23), pp. 6924 - 6933 (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, A.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C. H.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J. E.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailo, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024)

Miyazaki, R.; Belthle, K. S.; Tüysüz, H.; Foppa, L.; Scheffler, M.: Materials Genes of CO₂ Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data. Journal of the American Chemical Society 146 (8), pp. 5433 - 5444 (2024)

Foppa, L.; Rüther, F.; Geske, M.; Koch, G.; Girgsdies, F.; Kube, P.; Carey, S.; Hävecker, M.; Timpe, O.; Tarasov, A. et al.; Scheffler, M.; Rosowski, F.; Schlögl, R.; Trunschke, A.: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 145 (6), pp. 3427 - 3442 (2023)

Belthle, K. S.; Beyazay, T.; Ochoa-Hernández, C.; Miyazaki, R.; Foppa, L.; Martin, W. F.; Tüysüz, H.: Effects of Silica Modification (Mg, Al, Ca, Ti, and Zr) on Supported Cobalt Catalysts for H₂-Dependent CO₂ Reduction to Metabolic Intermediates. Journal of the American Chemical Society 144 (46), pp. 21232 - 21243 (2022)

Foppa, L.; Purcell, T.; Levchenko, S. V.; Scheffler, M.; Ghiringhelli, L. M.: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022)

Foppa, L.; Sutton, C. A.; Ghiringhelli, L. M.; De, S.; Löser, P.; Schunk, S. A.; Schäfer, A.; Scheffler, M.: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), pp. 2233 - 2232 (2022)

Foppa, L.; Ghiringhelli, L. M.: Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), pp. 196 - 206 (2022)

Foppa, L.; Ghiringhelli, L. M.: Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), p. 207 - 207 (2022)

Foppa, L.; Ghiringhelli, L. M.; Girgsdies, F.; Hashagen, M.; Kube, P.; Hävecker, M.; Carey, S.; Tarasov, A.; Kraus, P.; Rosowski, F. et al.; Schlögl, R.; Trunschke, A.; Scheffler, M.: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), pp. 1016 - 1026 (2021)

Trunschke, A.; Bellini, G.; Boniface, M.; Carey, S.; Dong, J.; Erdem, E.; Foppa, L.; Frandsen, W.; Geske, M.; Ghiringhelli, L. M. et al.; Girgsdies, F.; Hanna, R.; Hashagen, M.; Hävecker, M.; Huff, G.; Knop-Gericke, A.; Koch, G.; Kraus, P.; Kröhnert, J.; Kube, P.; Lohr, S.; Lunkenbein, T.; Masliuk, L.; Naumann d’Alnoncourt, R.; Omojola, T.; Pratsch, C.; Richter, S.; Rohner, C.; Rosowski, F.; Rüther, F.; Scheffler, M.; Schlögl, R.; Tarasov, A.; Teschner, D.; Timpe, O.; Trunschke, P.; Wang, Y.; Wrabetz, S.: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), pp. 1683 - 1699 (2020)

Foppa, L.: Describing Complex Materials Properties and Functions via the “Materials Genes” Concept. IOP-HU Early Career Researcher Conference on Energising Materials 2024, Berlin, Germany (2024)

Foppa, L.: Describing Materials Properties and Functions via the Materials Genes Concept. International Workshop on Data-Driven Computational and Theoretical Materials Design, Shanghai, China (2024)

Foppa, L.: Data-Centric Heterogeneous Catalysis: Identifying Materials Genes with Artificial Intelligence. 10th International Symposium on Surface Science, ISSS-10, Kita-Kyushu, Japan (2024)

Foppa, L.: From Prediction to Action: Critical Role of Performance Estimation for Machine-Learning-Driven Materials Discovery. Meeting on Mathematics and Computer Science for Materials Innovation, MACSMIN 2024, University of Liverpool, Liverpool, UK (2024)

Foppa, L.: Learning Rules for Catalyst Design via Artificial Intelligence. 1st International CCSS Workshop, Ruhr-Universität Bochum, Bochum, Germany (2024)

Foppa, L.: Learning Rules for Materials Design via AI. Workshop, Future of Materials Discovery, University College London, London, UK (2024)

Foppa, L.: Identifying Rules Describing Materials Properties and Functions via Tailored Artificial Intelligence. Theoretical Chemistry Colloquium, Freie Universität Berlin, Berlin, Germany (2024)