Publications of Matthias Scheffler

Journal Article (590)

2024
Journal Article
Bi, Sheng, Christian Carbogno, Igor Ying Zhang and Matthias Scheffler: Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework.
Journal Article
Miyazaki, Ray, Kendra S. Belthle, Harun Tüysüz, Lucas Foppa and Matthias Scheffler: Materials Genes of CO2 Hydrogenation on Supported Cobalt Catalysts: An Artificial Intelligence Approach Integrating Theoretical and Experimental Data.
2023
Journal Article
Dean, James, Matthias Scheffler, Thomas Purcell, Sergey V. Barabash, Rahul Bhowmik and Timur Bazhirov: Interpretable Machine Learning for Materials Design.
Journal Article
Foppa, Lucas, Rüther Frederik, Michael Geske, Gregor Koch, Frank Girgsdies, Pierre Kube, Spencer Carey, Michael Hävecker, Olaf Timpe, Andrey Tarasov, Matthias Scheffler, Frank Rosowski, Robert Schlögl and Annette Trunschke: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation.
Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles.
Journal Article
Knoop, Florian, Matthias Scheffler and Christian Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation.
Journal Article
Langer, Marcel Florin, Florian Knoop, Christian Carbogno, Matthias Scheffler and Matthias Rupp: Heat flux for semilocal machine-learning potentials.
Journal Article
Purcell, Thomas, Matthias Scheffler and Luca M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code.
Journal Article
Purcell, Thomas, Matthias Scheffler, Luca M. Ghiringhelli and Christian Carbogno: Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence.
2022
Journal Article
Bowker, Michael, Serena DeBeer, Nicholas F. Dummer, Graham J. Hutchings, Matthias Scheffler, Ferdi Schüth, Stuart H. Taylor and Harun Tüysüz: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT).
Journal Article
Bowker, Michael, Serena DeBeer, Nicholas F. Dummer, Graham J. Hutchings, Matthias Scheffler, Ferdi Schüth, Stuart H. Taylor and Harun Tüysüz: Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT).
Journal Article
Carbogno, Christian, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss and Matthias Scheffler: Numerical quality control for DFT-based materials databases.
Journal Article
Foppa, Lucas, Thomas Purcell, Sergey V. Levchenko, Matthias Scheffler and Luca M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites.
Journal Article
Foppa, Lucas, Christopher A. Sutton, Luca M. Ghiringhelli, Sandip De, Patricia Löser, Stephan A. Schunk, Ansgar Schäfer and Matthias Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence.
Journal Article
Kulik, H.J., T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, Matthias Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger and Luca M. Ghiringhelli: Roadmap on Machine learning in electronic structure.
Journal Article
Mazheika, Aliaksei, Yanggang Wang, Rosendo Valero, Francesc Viñes, Francesc Illas, Luca M. Ghiringhelli, Sergey V. Levchenko and Matthias Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides.
Journal Article
Moerman, Evgeny, Felix Hummel, Andreas Grüneis, Andreas Irmler and Matthias Scheffler: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions.
Journal Article
Purcell, Thomas, Matthias Scheffler, Christian Carbogno and Luca M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach.
Journal Article
Regler, Benjamin, Matthias Scheffler and Luca M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions.
Journal Article
Sbailò, Luigi, Ádám Fekete, Luca M. Ghiringhelli and Matthias Scheffler: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding.
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