Publications of Matthias Scheffler

S. Lorenz: Reactions on surfaces with neural networks. Technische Universität Berlin

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

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

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

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

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

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

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

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

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

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

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

J.M. Mauß, K.S. Kley, R. Khobragade, N.K. Tran, J. De Bellis, F. Schüth, M. Scheffler and L. Foppa: Modelling the Time-Dependent Reactivity of Catalysts by Experiments and Artificial Intelligence., in press.

A. Sugathan Nair, L. Foppa and M. Scheffler: Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis., in press.

J. Behler, G. Csanyi, L. Foppa, K. Kang, M.F. Langer, J.T. Margraf, A. Sugathan Nair, T.A.R. Purcell, P. Rinke, M. Scheffler, A. Tkatchenko, M. Todorovic, O.T. Unke and Y. Yao: Workflows for Artificial Intelligence., in press.

J. Quan, M.-Y. Zhang, M. Scheffler and C. Carbogno: Temperature-Dependent Electronic Spectral Functions From Band-Structure Unfolding., in press.

E. Moerman and M. Scheffler: Coupled-Cluster Theory for the Ground State and for Excitations., in press.

K. Kang, M. Scheffler, C. Carbogno and T. Purcell: Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials Through Active Learning., in press.

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

M. Boley, 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.