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Angewandte Chemie (International Ed. in English)|October 21, 2024
CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and Artificial IntelligenceGiulia Bellini, Gregor Koch, Frank Girgsdies, et al.Topics in Catalysis|February 21, 2022
Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup DiscoveryLucas Foppa, Luca M GhiringhelliACS Catalysis|February 27, 2025
Rules Describing CO2 Activation on Single-Atom Alloys from DFT-Meta-GGA Calculations and Artificial IntelligenceHerzain I Rivera-Arrieta, Lucas FoppaMRS Bulletin|February 28, 2022
Materials genes of heterogeneous catalysis from clean experiments and artificial intelligenceLucas Foppa, Luca M Ghiringhelli, Frank Girgsdies, et al.Physical Review Letters|March 5, 2009
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference dataAlexandre Tkatchenko, Matthias SchefflerChimia|April 13, 2019
What Can We Learn from First Principles Multi-Scale Models in Catalysis? The Role of the Ni/Al₂O₃ Interface in Water-Gas Shift and Dry Reforming as a Case StudyLucas Foppa, Kim Larmier, Aleix Comas-VivesPhysical Review Letters|February 7, 2003
First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regionsKarsten Reuter, Matthias SchefflerThe Journal of Chemical Physics|September 4, 2009
Density functional theory study of the conformational space of an infinitely long polypeptide chainJoel Ireta, Matthias SchefflerJournal of the American Chemical Society|December 20, 2016
Increased Back-Bonding Explains Step-Edge Reactivity and Particle Size Effect for CO Activation on Ru NanoparticlesLucas Foppa, Christophe Copéret, Aleix Comas-VivesJournal of the American Chemical Society|February 6, 2023
Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective OxidationLucas Foppa, Frederik Rüther, Michael Geske, et al.Pageof 20