Publications of Matthias Scheffler
All genres
Journal Article (580)
21.
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).
22.
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
Kokott, S., I. Hurtado, , , and M. Scheffler: GIMS: Graphical Interface for Materials Simulations. The Journal of Open Source Software 6 (57), 2767 (2021).
25.
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).
, 26.
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).
27.
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).
28.
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).
29.
Journal Article
Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020).
30.
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).
31.
Journal Article
C. Carbogno, , , , , , , , , , , , , , , , , , , , K. Reuter, , , , M. Scheffler, , , D. Simoes Brambila, and : Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), 699–717 (2019).
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Journal Article
H.-H. Kowalski, C. Carbogno, , K. Reuter, M. Scheffler and : Optimizations of the eigensolvers in the ELPA library. Parallel Computing 85, 167–177 (2019).
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Journal Article
Draxl, C. and M. Scheffler: The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials 2 (3), 036001 (2019).
34.
Journal Article
Levchenko, S.V. and M. Scheffler: Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations. Computer Physics Communications 237, 42–46 (2019).
35.
Journal Article
Wang, H., S.V. Levchenko, , , M. Scheffler and M. Rossi: Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H‐Si(111). Advanced Electronic Materials 5 (5), 1800891 (2019).
36.
Journal Article
Ouyang, R., E. Ahmetcik, C. Carbogno, M. Scheffler and L.M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019).
37.
Journal Article
S.V. Levchenko, M. Scheffler and K. Reuter: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), 2752–2759 (2019).
, 38.
Journal Article
C.A. Sutton, , R. Ouyang, , L.M. Ghiringhelli and M. Scheffler: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2), eaav0693 (2019).
, 39.
Journal Article
S.V. Levchenko, , , , , , , , M. Scheffler, and : Step-flow growth in homoepitaxy of β-Ga2O3 (100)-The influence of the miscut direction and faceting. APL Materials 7 (2), 022515 (2019).
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Journal Article
Zhang, I.Y., , , S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21 (1), 013025 (2019).