Publications of Matthias Scheffler
All genres
Journal Article (600)
2019
Journal Article
B. Goldsmith, , , P. Grüne, J.T. Lyon, , A. Fielicke, M. Scheffler and L.M. Ghiringhelli: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials 3 (1), 016002 (2019).
2018
Journal Article
, , , , , , , , M. Scheffler, , , and S. Curtarolo: AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of Chemical Information and Modeling 58 (12), 2477–2490 (2018).
Journal Article
C. Draxl and M. Scheffler: NOMAD: The FAIR concept for big data-driven materials science. MRS Bulletin 43 (9), 676–682 (2018).
Journal Article
R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler and L.M. Ghiringhelli: SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials 2 (08), 083802 (2018).
Journal Article
H. Shang, N. Raimbault, , M. Scheffler, M. Rossi and C. Carbogno: All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT. New Journal of Physics 20 (7), 073040 (2018).
Journal Article
A. Ziletti, , M. Scheffler and L.M. Ghiringhelli: Insightful classification of crystal structures using deep learning. Nature Communications 9, 2775 (2018).
Journal Article
G.-X. Zhang, A. Reilly, A. Tkatchenko and M. Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics 20 (6), 063020 (2018).
Journal Article
K. Rasim, , , , , , , C. Carbogno, M. Scheffler and : Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie International Edition 57 (21), 6130–6135 (2018).
Journal Article
K. Rasim, , , , , , , C. Carbogno, M. Scheffler and : Local Atomic Arrangements and Band Structure of Boron Carbide. Angewandte Chemie 130 (21), 6238–6243 (2018).
Journal Article
S. Kokott, S.V. Levchenko, and M. Scheffler: First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New Journal of Physics 20 (3), 033023 (2018).
Journal Article
M. Scheffler and C. Draxl: Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft 12090594 (2018).
2017
Journal Article
L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F.R. Mohamed, , , and M. Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
Journal Article
, S. Alarcón Villaseca, H. Shang, S.V. Levchenko, , , , M. Scheffler, , , and : Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), 3597–3610 (2017).
Journal Article
, and M. Scheffler: Computational materials: Open data settled in materials theory. Nature 548 (7669), 523–523 (2017).
Journal Article
A. Bhattacharya, C. Carbogno, , , and M. Scheffler: Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Physical Review Letters 118 (23), 236401 (2017).
Journal Article
H. Shang, C. Carbogno, P. Rinke and M. Scheffler: Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications 215, 26–46 (2017).
Journal Article
C. Carbogno, and M. Scheffler: Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids. Physical Review Letters 118 (17), 175901 (2017).
Journal Article
L.M. Ghiringhelli, , E. Ahmetcik, R. Ouyang, S.V. Levchenko, and M. Scheffler: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017).
Journal Article
, , , , M. Scheffler, , , I.Y. Zhang, , , , and : Understanding band gaps of solids in generalized Kohn-Sham theory. Proceedings of the National Academy of Sciences of the USA 114 (11), 2801–2806 (2017).
Journal Article
B. Goldsmith, M. Boley, , M. Scheffler and L.M. Ghiringhelli: Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics 19 (1), 013031 (2017).