The NOMAD Laboratory

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


2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1994 1993 1992 1991 1990 Before1990



  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

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