Publications of Matthias Scheffler

Seitsonen, A.P.: Theoretical investigations into adsorption and co-adsorption on transition-metal surfaces as models to heterogenous catalysis. Technische Universität Berlin

Petersen, M.: Dichtefunktionaltheoretische Untersuchung zur Wechselwirkung von H, He und Ne mit Metalloberflächen. Technische Universität Berlin

Scheffler, M.: Winkelaufgelöste Photoemission von adsorbierten Schichten. Technische Universität Berlin

Scheffler, M.: Winkelaufgelöste Photoemission von Adsorbatsystemen. Technische Universität Berlin Berlin

Cao, J.: Polymerization of Carbon Nitride - experimental and theoretical investigation. Freie Universität Berlin

Zhao, B.: Identifying descriptors for the in-silico, high-throughput discovery of the thermal insulators for thermoelectric applications. Technische Universität Darmstadt

Lim, B.: Discussion, implementation and demonstration of AI-guided active workflows. Technische Universität Darmstadt

Oehlers, M.: Identifying exceptional data points in materials science using machine learning. Technische Universität Berlin

Kowalski, H.-H.: First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. Technische Universität Berlin

Ahmetcik, E.: Machine Learning of the Stability of Octet Binaries. Technische Universität Berlin

Müller, P.M.: Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. Technische Universität Berlin

Bellini, G., F. Girgsdies, G. Koch, S. Carey, O. Timpe, G. Auffermann, M. Scheffler, R. Schlögl, L. Foppa and A. Trunschke: CO Oxidation Catalyzed by Perovskites: The Role of Crystallographic Distortions Highlighted by Systematic Experiments and AI., in press.

Foppa, L. and M. Scheffler: Coherent Collections of Rules Describing Exceptional Materials Identified with a Multi-Objective Optimization of Subgroups., in press.

Kokott, S., F. Merz, Y. Yao, C. Carbogno, M. Rossi, V. Havu, M. Rampp, M. Scheffler and V. Blum: Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms., in press.

Boley, M., F. Luong, S. Teshuva, D.F. Schmidt, L. Foppa and M. Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery., in press.

Foppa, L. and M. Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance., in press.

Lu, S., L.M. Ghiringhelli, C. Carbogno, J. Wang and M. Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials., in press.

Speckhard, D., C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler and C. Draxl: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models., in press.

Boley, M. and M. Scheffler: Learning Rules for Materials Properties and Functions., in press.

Acosta, C.M., R. Ouyang, A. Fazzio, M. Scheffler, L.M. Ghiringhelli and C. Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing., in press.