Publications in 2018


  1. C. Draxl and M. Scheffler,
    NOMAD: The FAIR Concept for Big-Data-Driven Materials Science. Invited Review for MRS Bulletin 43, 676-682 (2018);
    Reprint download: pdf
  2. B.R. Goldsmith, J. Esterhuizen, and J.-X. Liu, C.J. Bartel, and C. Sutton,
    Machine Learning for Heterogeneous Catalyst Design and Discovery. AIChE-Journal 64, 7 (2018);
    Reprint download: pdf
  3. Z.-K. Han, Y.-Z. Yang, B. Zhu, M.V. Ganduglia-Pirovano, and Y. Gao,
    Unraveling the oxygen vacancy structures at the reduced CeO2(111) surface. Phys. Rev. Mat. 2, 035802 (2018);
    Reprint download: pdf
  4. A. Kleshchonok and A. Tkatchenko,
    Tailoring van der Waals dispersion interactions with external electric charges. Nat. Commun. 9 , 3017 (2018);
    Reprint download: pdf
  5. S. Kokott, S.V. Levchenko, P. Rinke, and M. Scheffler,
    First-principles supercell calculations of small polarons with proper account for long-range polarization effects. New J. Phys. 20, 033023 (2018);
    Reprint download: pdf
  6. T. Kumagai, J.N. Ladenthin, Y. Litman, M. Rossi, L. Grill, S. Gawinkowski, J. Waluk, and M. Persson,
    Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au. J. Chem. Phys. 148, 102330 (2018);
    Reprint download: pdf
  7. Y. Litman, D. Donadio, M. Ceriotti, and M. Rossi,
    Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature. J. Chem. Phys. 148, 102320 (2018);
    Reprint download: pdf
  8. C. Oses, E. Gossett, D. Hicks, F. Rose, M.J. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo,
    AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. J. Chem. Inf. Model 58, 2477-2490 (2018);
    Reprint download: pdf
  9. 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 . Phys. Rev. Mat. 2, 083802 (2018);
    Reprint download: pdf, Supplementary material: pdf
  10. K. Rasim, R. Ramlau, A. Leithe-Jasper, T. Mori, U. Burkhardt, H. Borrmann, W. Schnelle, C. Carbogno, M. Scheffler, and Y. Grin,
    Local Atomic Arrangements and Band Structure of Boron Carbide. Angew. Chem. 57, 6130 –6135 (2018);
    Reprint download: pdf
  11. M. Rossi, V. Kapil, and M. Ceriotti,
    Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation. J. Chem. Phys. 148, 102301 (2018);
    Reprint download: pdf
  12. M. Rupp, O.A. von Lilienfeld, and K.Burke,
    Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry. J. Chem. Phys. 148, 241401 (2018);
    Reprint download: pdf
  13. P. Sarker, T. Harrington, C. Toher, C. Oses, M. Samiee, J.-P. Maria, D.W. Brenner, K.S. Vecchio, and S. Curtarolo,
    High-entropy high-hardness metal carbides discovered by entropy descriptors. Nat. Commun. 9, 4980 (2018);
    Reprint download: pdf
  14. M. Scheffler and C. Draxl,
    Ein FAIRes Datenkonzept der von Big Data gesteuerten Materialwissenschaften. Jahrbuch / Max-Planck-Gesellschaft (2018).
    Publisher version:
  15. H. Shang, N. Raimbault, P. Rinke, M. Scheffler, M. Rossi, and C. Carbogno,
    All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT. New J. Phys. 20, 073040 (2018);
    Reprint download: pdf
  16. G.-X. Zhang, A. Reilly, A. Tkatchenko, and M. Scheffler,
    Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New J. Phys. 20, 063020 (2018);
    Reprint download: pdf, Supplementary material: pdf
  17. A. Ziletti, D. Kumar, M. Scheffler, and L.M. Ghiringhelli,
    Insightful classification of crystal structures using deep learning. Nat. Commun. 9 , 2775 (2018);
    Reprint download: pdf

Bachelor Thesis

  1. Paul Manuel Müller,
    Thermal Conductivities of Group IV and Group III-V Compound Semiconductors from First Principles. TU Berlin, 2018.
    Reprint download: pdf

Ph.D. Thesis

  1. S. Kokott,
    First-Principles Investigation of Small Polarons in Metal Oxides. HU Berlin, 2018;
    Reprint download: pdf


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