Publications of Matthias Scheffler

Journal Article (592)

2024
Journal Article
Bauer, Stefan, Peter Benner, Tristan Bereau, Volker Blum, Mario Boley, Christian Carbogno, C.Richard A. Catlow, Gerhard Dehm, Sebastian Eibl, Ralph Ernstorfer, Adam Fekete, Lucas Foppa, Peter Fratzl, Christoph Freysoldt, Baptiste Gault, Luca M. Ghiringhelli, Sajal K. Giri, Anton Gladyshev, Pawan Goyal, Jason Hattrick-Simpers, Lara Kabalan, Petr Karpov, Mohammad S. Khorrami, Christoph Koch, Sebastian Kokott, Thomas Kosch, Igor Kowalec, Kurt Kremer, Andreas Leitherer, Yue Li, Christian H. Liebscher, Andrew J. Logsdail, Zhongwei Lu, Felix Luong, Andreas Marek, Florian Merz, Jaber R. Mianroodi, Jorg Neugebauer, Zongrui Pei, Thomas Purcell, Dierk Raabe, Markus Rampp, Mariana Rossi, Jan-Michael Rost, James E. Saal, Ulf Saalmann, Kasturi Narasimha Sasidhar, Alaukik Saxena, Luigi Sbailo, Markus Scheidgen, Marcel Schloz, Daniel F. Schmidt, Simon Teshuva, Annette Trunschke, Ye Wei, Gerhard Weikum, R.Patrick Xian, Yi Yao, Junqi Yin, Meng Zhao and Matthias Scheffler: Roadmap on Data-Centric Materials Science.
MPG.PuRe
DOI
pre-print
publisher-version
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.
MPG.PuRe
DOI
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.
MPG.PuRe
DOI
publisher-version
2023
Journal Article
Dean, James, Matthias Scheffler, Thomas Purcell, Sergey V. Barabash, Rahul Bhowmik and Timur Bazhirov: Interpretable Machine Learning for Materials Design.
MPG.PuRe
DOI
pre-print
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.
MPG.PuRe
DOI
publisher-version
Journal Article
Gavini, Vikram, Stefano Baroni, Volker Blum, David R. Bowler, Alexander Buccheri, James R. Chelikowsky, Sambit Das, William Dawson, Pietro Delugas, Mehmet Dogan, Claudia Draxl, Giulia Galli, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Xavier Gonze, Marco Govoni, François Gygi, Andris Gulans, John M. Herbert, Sebastian Kokott, Thomas D. Kühne, Kai-Hsin Liou, Tsuyoshi Miyazaki, Phani Motamarri, Ayako Nakata, John E. Pask, Christian Plessl, Laura E. Ratcliff, Ryan M. Richard, Mariana Rossi, Robert Schade, Matthias Scheffler, Ole Schütt, Phanish Suryanarayana, Marc Torrent, Lionel Truflandier, Theresa L. Windus, Qimen Xu, Victor W.-Z. Yu and Danny Perez: Roadmap on electronic structure codes in the exascale era.
MPG.PuRe
DOI
pre-print
publisher-version
Journal Article
Knoop, Florian, Thomas Purcell, Matthias Scheffler and Christian Carbogno: Anharmonicity in Thermal Insulators: An Analysis from First Principles.
MPG.PuRe
DOI
pre-print
publisher-version
Journal Article
Knoop, Florian, Matthias Scheffler and Christian Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation.
MPG.PuRe
DOI
publisher-version
Journal Article
Langer, Marcel Florin, Florian Knoop, Christian Carbogno, Matthias Scheffler and Matthias Rupp: Heat flux for semilocal machine-learning potentials.
MPG.PuRe
DOI
publisher-version
Journal Article
Purcell, Thomas, Matthias Scheffler and Luca M. Ghiringhelli: Recent advances in the SISSO method and their implementation in the SISSO++ Code.
MPG.PuRe
DOI
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.
MPG.PuRe
DOI
publisher-version
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).
MPG.PuRe
DOI
publisher-version
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).
MPG.PuRe
DOI
publisher-version
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.
MPG.PuRe
DOI
pre-print
publisher-version
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
DOI
publisher-version
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
DOI
publisher-version
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
DOI
publisher-version
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.
MPG.PuRe
DOI
publisher-version
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.
MPG.PuRe
DOI
pre-print
publisher-version
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
DOI
publisher-version
Web-View
Print Page
Open in new window
Estimated DIN-A4 page-width
Go to Editor View