Publications of Matthias Scheffler
All genres
Journal Article (591)
21.
Journal Article
Foppa, L., 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).
22.
Journal Article
Mazheika, A., 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).
23.
Journal Article
Foppa, L., 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).
24.
Journal Article
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
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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Journal Article
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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Journal Article
Kokott, S., I. Hurtado, , , and M. Scheffler: GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 6 (57), 2767 (2021).
28.
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).
, 29.
Journal Article
Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020).
30.
Journal Article
Trunschke, A., 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).
31.
Journal Article
Janke, S.M., 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).
32.
Journal Article
Sutton, C.A., , L.M. Ghiringhelli, M. Rupp, and M. Scheffler: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020).
33.
Journal Article
Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020).
34.
Journal Article
Zacharias, M., M. Scheffler and C. Carbogno: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020).
35.
Journal Article
Cao, G., 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).
36.
Journal Article
Trunschke, A., C. Draxl, R. Schlögl and M. Scheffler: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (2020).
37.
Journal Article
Lenz, M.-O., T. Purcell, , , M. Scheffler and C. Carbogno: Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019).
38.
Journal Article
Shang, H., , , , , 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).
39.
Journal Article
Sutton, C.A., 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).
40.
Journal Article
Zhou, Y., M. Scheffler and L.M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019).