Publications of Matthias Scheffler

Journal Article (599)

2022
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.
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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.
MPG.PuRe
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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.
MPG.PuRe
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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.
MPG.PuRe
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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.
MPG.PuRe
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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.
MPG.PuRe
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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.
MPG.PuRe
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Regler, Benjamin, Matthias Scheffler and Luca M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions.
MPG.PuRe
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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.
MPG.PuRe
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Scheffler, Matthias, Martin Aeschlimann, Martin Albrecht, Tristan Bereau, Hans-Joachim Bungartz, Claudia Felser, Mark Greiner, Axel Groß, Christoph T. Koch, Kurt Kremer, Wolfgang E. Nagel, Markus Scheidgen, Christof Wöll and Claudia Draxl: FAIR data enabling new horizons for materials research.
MPG.PuRe
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Journal Article
Zhou, Yuanyuan, Chunye Zhu, Matthias Scheffler and Luca M. Ghiringhelli: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100).
MPG.PuRe
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2021
Journal Article
Andersen, Casper W., Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Roberto Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu and Xiaoyu Yang: OPTIMADE, an API for exchanging materials data.
MPG.PuRe
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Foppa, Lucas, Luca M. Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke and Matthias Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence.
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Kokott, Sebastian, Iker Hurtado, Christian Vorwerk, Claudia Draxl, Volker Blum and Matthias Scheffler: GIMS: Graphical Interface for Materials Simulations.
MPG.PuRe
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Journal Article
Ren, Xinguo, Florian Merz, Hong Jiang, Yi Yao, Markus Rampp, Hermann Lederer, Volker Blum and Matthias Scheffler: All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks.
MPG.PuRe
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Schmidt-Mende, Lukas, Vladimir Dyakonov, Selina Olthof, Feray Ünlü, Khan Moritz Trong Lê, Sanjay Mathur, Andrei D. Karabanov, Doru C. Lupascu, Laura M. Herz, Alexander Hinderhofer, Frank Schreiber, Alexey Chernikov, David A. Egger, Oleksandra Shargaieva, Caterina Cocchi, Eva Unger, Michael Saliba, Mahdi Malekshahi Byranvand, Martin Kroll, Frederik Nehm, Karl Leo, Alex Redinger, Julian Höcker, Thomas Kirchartz, Jonathan Warby, Emilio Gutierrez-Partida, Dieter Neher, Martin Stolterfoht, Uli Würfel, Moritz Unmüssig, Jan Herterich, Clemens Baretzky, John Mohanraj, Mukundan Thelakkat, Clément Maheu, Wolfram Jaegermann, Thomas Mayer, Janek Rieger, Thomas Fauster, Daniel Niesner, Fengjiu Yang, Steve Albrecht, Thomas Riedl, Azhar Fakharuddin, Maria Vasilopoulou, Yana Vaynzof, Davide Moia, Joachim Maier, Marius Franckevičius, Vidmantas Gulbinas, Ross A. Kerner, Lianfeng Zhao, Barry P. Rand, Nadja Glück, Thomas Bein, Fabio Matteocci, Luigi Angelo Castriotta, Aldo Di Carlo, Matthias Scheffler and Claudia Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices.
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2020
Journal Article
Cao, Guohua, Runhai Ouyang, Luca M. Ghiringhelli, Matthias Scheffler, Huijun Liu, Christian Carbogno and Zhenyu Zhang: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites.
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Janke, Svenja Maria, Mariana Rossi, Sergey V. Levchenko, Sebastian Kokott, Matthias Scheffler and Volker Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory.
MPG.PuRe
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Full
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Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity measure for materials.
MPG.PuRe
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Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: FHI-vibes: Ab Initio Vibrational Simulations.
MPG.PuRe
DOI
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