Publications of Matthias Scheffler
All genres
Journal Article (591)
2022
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).
2021
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).
Journal Article
M. Scheffler and C. Draxl: Roadmap on organic–inorganic hybrid perovskite semiconductors and devices. , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , APL Materials 9 (10), 109202 (2021).
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).
Journal Article
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).
2020
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).
Journal Article
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).
Journal Article
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).
2019
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).