Publications in 2018

Articles

  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); https://doi.org/10.1557/mrs.2018.208
    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); https://doi.org/10.1002/aic.16198
    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); https://doi.org/10.1103/PhysRevMaterials.2.035802
    Reprint download: pdf
  4. A. Kleshchonok and A. Tkatchenko,
    Tailoring van der Waals dispersion interactions with external electric charges. Nat. Commun. 9 , 3017 (2018); https://doi.org/10.1038/s41467-018-05407-x
    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); https://doi.org/10.1088/1367-2630/aaaf44
    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); https://doi.org/10.1063/1.5004602
    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); https://doi.org/10.1063/1.5002537
    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); https://doi.org/10.1021/acs.jcim.8b00393
    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); https://doi.org/10.1103/PhysRevMaterials.2.083802
    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); https://doi.org/10.1002/anie.201800804
    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); https://doi.org/10.1063/1.4990536
    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); https://doi.org/10.1063/1.5043213
    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); https://doi.org/10.1038/s41467-018-07160-7
    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: https://www.mpg.de/12066184/fhi-berlin_jb_2018?c=12090594
  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); https://doi.org/10.1088/1367-2630/aace6d
    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); https://doi.org/10.1088/1367-2630/aac7f0
    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); https://doi.org/10.1038/s41467-018-05169-6
    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; https://doi.org/10.18452/19535
    Reprint download: pdf

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