Publications of Matthias Scheffler

Journal Article

F. Knoop, M. Scheffler and C. Carbogno: Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation. Physical Review B 107 (22), 224304 (2023).

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Journal Article

L. Foppa, Rüther Frederik, M. Geske, G. Koch, F. Girgsdies, P. Kube, S. Carey, M. Hävecker, O. Timpe, A. Tarasov, M. Scheffler, F. Rosowski, R. Schlögl and A. Trunschke: Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation. Journal of the American Chemical Society 145 (6), 3427–3442 (2023).

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M. Bowker, S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor and H. 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). Angewandte Chemie 134 (50), e202209016 (2022).

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Journal Article

M. Bowker, S. DeBeer, N.F. Dummer, G.J. Hutchings, M. Scheffler, F. Schüth, S.H. Taylor and H. 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). Angewandte Chemie International Edition 61 (50), e202209016 (2022).

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Journal Article

L. Sbailò, Á. Fekete, L.M. Ghiringhelli and M. Scheffler: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 8, 250 (2022).

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Journal Article

B. Regler, M. Scheffler and L.M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), 1815–1864 (2022).

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Journal Article

H.J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. 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 L.M. Ghiringhelli: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022).

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Journal Article

L. Foppa, T. Purcell, S.V. Levchenko, M. Scheffler and L.M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022).

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Journal Article

E. Moerman, F. Hummel, A. Grüneis, A. Irmler and M. Scheffler: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions. The Journal of Open Source Software 7 (4), 4040 (2022).

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Journal Article

Y. Zhou, C. Zhu, M. Scheffler and L.M. Ghiringhelli: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100). Physical Review Letters 128 (24), 246101 (2022).

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Journal Article

M. Scheffler, M. Aeschlimann, M. Albrecht, T. Bereau, H.-J. Bungartz, C. Felser, M. Greiner, A. Groß, C.T. Koch, K. Kremer, W.E. Nagel, M. Scheidgen, C. Wöll and C. Draxl: FAIR data enabling new horizons for materials research. Nature 604 (7907), 635–642 (2022).

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Journal Article

C. Carbogno, K.S. Thygesen, B. Bieniek, C. Draxl, L.M. Ghiringhelli, A. Gulans, O.T. Hofmann, K.W. Jacobsen, S. Lubeck, J.J. Mortensen, M. Strange, E. Wruss and M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).

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Journal Article

T. Purcell, M. Scheffler, C. Carbogno and L.M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022).

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Journal Article

L. Foppa, C.A. Sutton, L.M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer and M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).

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Journal Article

A. Mazheika, Y. Wang, R. Valero, F. Viñes, F. Illas, L.M. Ghiringhelli, S.V. Levchenko and M. Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO₂ activation on semiconductor oxides. Nature Communications 13, 419 (2022).

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Journal Article

L. Foppa, L.M. Ghiringhelli, F. Girgsdies, M. Hashagen, P. Kube, M. Hävecker, S. Carey, A. Tarasov, P. Kraus, F. Rosowski, R. Schlögl, A. Trunschke and M. Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), 1016–1026 (2021).

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Journal Article

L. Schmidt-Mende, V. Dyakonov, S. Olthof, F. Ünlü, K.M.T. Lê, S. Mathur, A.D. Karabanov, D.C. Lupascu, L.M. Herz, A. Hinderhofer, F. Schreiber, A. Chernikov, D.A. Egger, O. Shargaieva, C. Cocchi, E. Unger, M. Saliba, M.M. Byranvand, M. Kroll, F. Nehm, K. Leo, A. Redinger, J. Höcker, T. Kirchartz, J. Warby, E. Gutierrez-Partida, D. Neher, M. Stolterfoht, U. Würfel, M. Unmüssig, J. Herterich, C. Baretzky, J. Mohanraj, M. Thelakkat, C. Maheu, W. Jaegermann, T. Mayer, J. Rieger, T. Fauster, D. Niesner, F. Yang, S. Albrecht, T. Riedl, A. Fakharuddin, M. Vasilopoulou, Y. Vaynzof, D. Moia, J. Maier, M. Franckevičius, V. Gulbinas, R.A. Kerner, L. Zhao, B.P. Rand, N. Glück, T. Bein, F. Matteocci, L.A. Castriotta, A.D. Carlo, M. Scheffler and C. Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. APL Materials 9 (10), 109202 (2021).

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Journal Article

C.W. Andersen, R. Armiento, E. Blokhin, G.J. Conduit, S. Dwaraknath, M.L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F.R. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M.K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A.J. Morris, A.A. Mostofi, K.A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu and X. Yang: OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021).

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Journal Article

X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum and M. Scheffler: All-electron periodic G₀W₀ implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials 5 (1), 013807 (2021).

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