Publications

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

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

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

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

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

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

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

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

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);  https://doi.org/10.1002/anie.201800804

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

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

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

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

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

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

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

19. S. Kokott,
    First-Principles Investigation of Small Polarons in Metal Oxides. HU Berlin, 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; https://doi.org/10.18452/19535