Publications of Matthias Scheffler
All genres
Journal Article (591)
Journal Article
L. Foppa, C.A. Sutton, L.M. Ghiringhelli, , , , and M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).
Journal Article
A. Mazheika, Y. Wang, , , , L.M. Ghiringhelli, and M. Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nature Communications 13, 419 (2022).
Journal Article
L. Foppa, L.M. Ghiringhelli, F. Girgsdies, M. Hashagen, P. Kube, , S. Carey, A. Tarasov, P. Kraus, , 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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M. Scheffler and C. Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , APL Materials 9 (10), 109202 (2021).
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F.R. Mohamed, , , , M. Scheidgen, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , T. Purcell, , , M. Scheffler, D. Speckhard, , , , , , and : OPTIMADE, an API for exchanging materials data. , , , , , , , , , , Scientific Data 8, 217 (2021).
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M. Scheffler: All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. , , , , , , and Physical Review Materials 5 (1), 013807 (2021).
Journal Article
S. Kokott, I. Hurtado, , , and M. Scheffler: GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 6 (57), 2767 (2021).
Journal Article
C.A. Sutton, L.M. Ghiringhelli, , , , , , M. Scheffler and : Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination. , Physical Review Materials 4 (12), 125001 (2020).
Journal Article
F. Knoop, T. Purcell, M. Scheffler and C. Carbogno: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020).
Journal Article
A. Trunschke, G. Bellini, M. Boniface, S. Carey, J. Dong, E. Erdem, L. Foppa, W. Frandsen, , L.M. Ghiringhelli, F. Girgsdies, R. Hanna, M. Hashagen, M. Hävecker, G. Huff, A. Knop-Gericke, G. Koch, P. Kraus, J. Kröhnert, P. Kube, , T. Lunkenbein, L. Masliuk, , T. Omojola, C. Pratsch, S. Richter, C. Rohner, , , M. Scheffler, R. Schlögl, A. Tarasov, D. Teschner, O. Timpe, , Y. Wang and S. Wrabetz: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), 1683–1699 (2020).
Journal Article
S.M. Janke, M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler and : Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (2020).
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C.A. Sutton, , L.M. Ghiringhelli, M. Rupp, and M. Scheffler: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020).
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F. Knoop, T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020).
Journal Article
M. Zacharias, M. Scheffler and C. Carbogno: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020).
Journal Article
G. Cao, R. Ouyang, L.M. Ghiringhelli, M. Scheffler, , C. Carbogno and : Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020).
Journal Article
A. Trunschke, C. Draxl, R. Schlögl and M. Scheffler: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020).
Journal Article
M.-O. Lenz, T. Purcell, , , M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).
Journal Article
H. Shang, , , , , C. Carbogno, M. Scheffler and : Electron-phonon coupling in d-electron solids: A temperature-dependent study of rutile TiO2 by first-principles theory and two-photon photoemission. Physical Review Research 1 (3), 033153 (2019).
Journal Article
C.A. Sutton, L.M. Ghiringhelli, , , , , , X. Liu, A. Ziletti and M. Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019).
Journal Article
Y. Zhou, M. Scheffler and L.M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019).