The NOMAD Laboratory

Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universit├Ąt zu Berlin




  1. Y.S. Al-Hamdani, M. Rossi, D. Alfè, T. Tsatsoulis, B. Ramberger, J.G. Brandenburg, A. Zen, G. Kresse, A. Grüneis, A. Tkatchenko, and A. Michaelides,
    Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. J. Chem. Phys. 147, 044710 (2017).
    Reprint download: pdf
  2. S. Bhattacharya, D. Berger, K. Reuter, L.M. Ghiringhelli, and S.V. Levchenko,
    Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Phys. Rev. Materials 1, 071601(R) (2017) .
    Reprint download: pdf, Supplementary material: pdf DOI: 10.1103/PhysRevMaterials.1.071601.
  3. A. Bhattacharya, C. Carbogno, B. Böhme, M. Baitinger, Y. Grin, and M. Scheffler,
    Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking. Phys. Rev. Lett. 118, 236401 (2017).
    Reprint download: pdf
  4. M. Boley, B.R. Goldsmith, L.M. Ghiringhelli, and J. Vreeken,
    Identifying consistent statements about numerical data with dispersion-corrected subgroup discovery. Data Min. Knowl. Disc. 31, 1391 (2017).
    Reprint download: pdf DOI: 10.1007/s10618-017-0520-3.
  5. C. Carbogno, R. Ramprasad, and M. Scheffler,
    Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids. Phys. Rev. Lett. 118, 175901 (2017).
    Reprint download: pdf
  6. M. Chattopadhyaya, J. Hermann, I. Poltavsky, and A. Tkatchenko,
    Tuning Intermolecular Interactions with Nanostructured Environments. Chem. Mater. 29, 2452-2458 (2017).
    Reprint download: pdf DOI: 10.1021/acs.chemmater.6b04190.
  7. S. Chmiela, A. Tkatchenko, H.E. Sauceda, I. Poltavsky, K.T. Schütt, and K.-R. Müller,
    Machine Learning of Accurate Energy-Conserving Molecular Force Fields. Sci. Adv. 3, 1603015 (2017).
    Reprint download: pdf
  8. C. Draxl, F. Illas, and M Scheffler,
    Computational materials: Open data settled in materials theory, Nat. 548, 523 (2017).
    Reprint download: pdf
  9. N. Ferri, A. Ambrosetti, and A. Tkatchenko,
    Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions. Phys. Rev. Mat. 1, 026003 (2017).
    Reprint download: pdf
  10. G. Folpini, K. Reimann, M. Woerner, T. Elsässer, J. Hoja, and A. Tkatchenko,
    Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. Phys. Rev. Lett. 119, 097404 (2017).
    Reprint download: pdf
  11. L.M. Ghiringhelli, C. Carbogno, S.V. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, 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).
    Reprint download: pdf, Supplementary material: pdf DOI: 10.1038/s41524-017-0048-5.
  12. L.M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl, and M. Scheffler,
    Learning physical descriptors for materials science by compressed sensing. New J. Phys. 19, 023017 (2017).
    Reprint download: pdf DOI: 10.1088/1367-2630/aa57bf.
  13. B.R. Goldsmith, M. Boley, J. Vreeken, M. Scheffler, and L.M. Ghiringhelli,
    Uncovering structure-property relationships of materials by subgroup discovery. New J. Phys. 19, 013031 (2017).
    Reprint download: pdf, Supplementary material: pdf DOI: 10.1088/1367-2630/aa57c2.
  14. B.R. Goldsmith, B. Peters, J.K. Johnson, B.C. Gates, and S.L Scott,
    Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids. ACS Catal. 7, 7543 (2017).
    Reprint download: pdf DOI: 10.1021/acscatal.7b01767.
  15. J. Hermann, D. Alfè, and A. Tkatchenko,
    Nanoscale π-π stacked molecules are bound by collective charge fluctuations. Nat. Commun. 8, 14052 (2017).
    Reprint download: pdf DOI: 10.1038/ncomms14052.
  16. J. Hermann, R.A. DiStasio Jr., and A. Tkatchenko,
    First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chem. Rev. 117, 4714-4758 (2017).
    Reprint download: pdf DOI: 10.1021/acs.chemrev.6b00446.
  17. O.T. Hofmann and P. Rinke
    Band Bending Engineering at Organic/Inorganic Interfaces Using Organic Self-Assembled Monolayers. Adv. Electron. Mater. 1600373 (2017).
    Reprint download: pdf DOI: 10.1002/aelm.201600373.
  18. J. Hoja, A.M. Reilly, and A. Tkatchenko,
    First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. Published in WIREs: Comput. Mol. Sci. 7, 1294 (2017).
    Reprint download: pdf DOI: 10.1002/wcms.1294.
  19. Y. Jiang, J. Li, G. Su, N. Ferri, W. Liu, and A. Tkatchenko,
    Tuning the work function of stepped metal surfaces by adsorption of organic molecules. J. Phys.: Condens. Matter 29, 204001 (2017).
    Reprint download: pdf
  20. W. Liu, Y. Jiang, K.-H. Dostert, C.P. O’Brien, W. Riedel, A. Savara, S. Schauermann, and A. Tkatchenko,
    Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts. Sci. Adv. 3, e1700939 (2017).
    Reprint download: pdf DOI: 10.1126/sciadv.1700939.
  21. A. Mazheika and S.V. Levchenko,
    Ni Substitutional Defects in Bulk and at the (001) surface of MgO from First-Principles Calculations. J. Phys. Chem. C 120, 26934-26944 (2017).
    Reprint download: pdfSupplementary material: pdf DOI: 10.1021/acs.jpcc.6b09505.
  22. J.P. Perdew, W. Yang, K. Burke, Z. Yang, E.K.U. Gross, M. Scheffler, G.E. Scuseria, T.M. Henderson, I.Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, and A. Görling,
    Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory. PNAS 114, 11 (2017).
    Reprint download: pdf DOI: 10.1073/pnas.1621352114.
  23. S. Posch, C. Aponte-Santamaría, R. Schwarz, A. Karner, M. Radtke, F. Gräter, T. Obser, G. König, M.A. Brehme, H.J. Gruber, R.R. Netz, C. Baldauf, R. Schneppenheim, R,Tampé, and P. Hinterdorfer,
    Mutual A domain interactions in the force sensing protein von Willebrand factor. J. Struct. Biol. 197, 57–64 (2017).
    Reprint download: pdf
  24. K.T. Schütt, F. Arbabzadah, S. Chmiela, K.R. Müller, and A. Tkatchenko,
    Quantum-chemical insights from deep tensor neural networks. Nat. Commun. 8, 13890 (2017).
    Reprint download: pdf DOI: 10.1038/ncomms13890.
  25. H. Shang, C. Carbogno, P. Rinke, and M. Scheffler,
    Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space. Comp. Phys. Comm. 215, 26-29 (2017).
    Reprint download: pdf DOI:10.1016/j.cpc.2017.02.001.
  26. A.G. Shtukenberg, Q. Zhu, D.J. Carter, L. Vogt, J. Hoja, E. Schneider, H. Song, B. Pokroy, I. Polishchuk, A. Tkatchenko, A.R. Oganov, A.L. Rohl, M.E. Tuckerman, and B. Kahr,
    Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chem. Sci. 8, 4926 (2017).
    Reprint download: pdf DOI: 10.1039/c7sc00168a.
  27. J. Stähler and P. Rinke,
    Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces. J. Chem. Phys. 485–486, 149–165 (2017).
    Reprint download: pdf
  28. A. Supady, S. Hecht, and C. Baldauf,
    About Underappreciated Yet Active Conformations of Thiourea Organocatalysts. Org. Lett. 19, 4199-4202 (2017).
    Reprint download: pdf DOI: 10.1021/acs.orglett.7b01782.
  29. P.S. Venkataram, J. Hermann, A. Tkatchenko, and A.W. Rodriguez,
    Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. Phys. Rev. Lett. 118, 266802 (2017).
    Reprint download: pdf DOI: 10.1103/PhysRevLett.118.266802.
  30. C. Yu, W. Harbich, L. Sementa, L. Ghiringhelli, E. Aprá, M. Stener, A. Fortunelli, and H. Brune,
    Intense fluorescence of Au20. J. Chem. Phys. 147, 074301 (2017).
    Reprint download: pdf
  31. N. Ferri,
    The Role of van der Waals Interactions on the Electronic Properties of Molecules and Materials. TU Berlin, 2017.
    Reprint download: pdf
  32. J. Hermann,
    Towards unified density-functional model of van der Waals interactions. HU Berlin, 2017.
    Reprint download: pdf
  33. A. Ihrig,
    Lower-scaling advanced correlation methods with local Resolution of Identity strategiess. FU Berlin, 2017.
    Reprint download: pdf

Ph.D. Thesis

  1. N. Ferri,
    The Role of van der Waals Interactions on the Electronic Properties of Molecules and Materials. TU Berlin, 2017.
    Reprint download: pdf
  2. J. Hermann,
    Towards unified density-functional model of van der Waals interactions. HU Berlin, 2017.
    Reprint download: pdf
  3. A. Ihrig,
    Lower-scaling advanced correlation methods with local Resolution of Identity strategiess. FU Berlin, 2017.
    Reprint download: pdf