FHI
The NOMAD Laboratory

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

Publications

2014

Articles

  1. A. Ambrosetti, D. Alfè, R.A. DiStasio Jr., and A. Tkatchenko,
    Hard Numbers for Large Molecules: Towards Exact Energetics for Supramolecular Systems. J. Phys. Chem. Lett. 5, 849-855 (2014).
    Reprint download: pdf

  2. A. Ambrosetti, A.M. Reilly, R.A. DiStasio Jr., and A. Tkatchenko,
    Long-range correlation energy calculated from coupled atomic response functions. J. Chem. Phys. 140, 18A508 (2014).
    Preprint download: pdf DOI: 10.1063/1.4865104.

  3. T. Arion, O. Takahashi, R. Püttner, V.. Ulrich, S. Barth, T. Lischke, A.M. Bradshaw, M. Förstel, and U. Hergenhahn,
    Conformational and nuclear dynamics effects in molecular Auger spectra: fluorine core-hole decay in CF4. J. Phys. B: At. Mol. Opt. Phys. 47, 124033 (2014).
    Reprint download: pdf
  4. E.C. Beret, M. van Wijk, and L.M. Ghiringhelli,
    Reaction cycles and poisoning in catalysis by gold clusters: a thermodynamics approach. Int. J. Quant. Chem. 114, 57-65 (2014).
    Reprint download: pdf
  5. S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli and M. Scheffler,
    Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms. New J. Phys. 16, 123016 (2014).
    Reprint download: pdf
  6. M.-A. Brehm, V. Huck, C. Aponte-Santamaría, T. Obser, S. Grässle, F. Oyen, U. Budde, S. Schneppenheim, C. Baldauf, F. Gräter, S.W. Schneider, R. Schneppenheim,
    Von Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor. Thromb. Haemost. 112, 96-108 (2014).
    Reprint download: pdf

  7. Ch. Carbogno, C.G. Levi, C.G. Van de Walle, and M. Scheffler,
    Ferroelastic switching of doped zirconia: Modeling and understanding from first principles. Phys. Rev. B 90, 144109 (2014).
    Reprint download: pdf

  8. J. Carrasco, W. Liu, A. Michaelides, and A. Tkatchenko,
    Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces. J. Chem. Phys. 140, 084704 (2014).
    Reprint download: pdf
  9. F. Caruso, V. Atalla, X. Ren, A. Rubio, M. Scheffler, and P. Rinke
    First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Pertubation Theory. Phys. Rev. B 90, 085141 (2014).
    Reprint download: pdf
  10. R.A. DiStasio, Jr., V.V. Gobre, and A. Tkatchenko,
    Many-body van der Waals interactions in molecules and condensed matter. J. Phys.: Condens. Matter 26, 213202 (2014).
    Reprint download: pdf
  11. K.-H. Dostert, C.P. O’Brien, W. Riedel, A.A. Savara, W. Liu, M. Oehzelt, A. Tkatchenko, S. Schauermann,
    Interaction of Isophorone with Pd(111): A Combination of IRAS, NEXAFS and DFT Studies. J. Phys. Chem. C 118, 27833 - 27842 (2014).
    Reprint download: pdf
  12. J. Flick, H. Appel, and A. Rubio,
    Nonadiabatic and Time-Resolved Photoelectron Spectroscopy for Molecular Systems. J. Chem. Theory Comut. 10, 1665-1676 (2014).
    Reprint download: pdf
  13. L.M. Ghiringhelli,
    Application to (Kohn-Sham) Density-Functional Theory to Real Materials.
    In Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View., V. Bach and L. Delle Site Editors, Springer (2014).
    Preprint download: pdf
  14. S. Grässle, V. Huck, K.I. Pappelbaum, C. Gorzelanny, C. Aponte-Santamaría, C. Baldauf, F. Gräter, R. Schneppenheim, T. Obser, and S.W. Schneider,
    von Willebrand Factor Directly Interacts With DNA From Neutrophil Extracellular Traps., Arterioscler Thromb Vasc Biol. 34, 1382-1389 (2014).
    Reprint download: pdf
  15. H. Kirsch, X. Zhao, Z. Ren, S.V. Levchenko, M. Wolf, R. Kramer Campen,
    Controlling CH2 dissociation on Ru(0001) through surface site blocking by adsorbed hydrogen. J. Catal. 320, 89-96 (2014).
    Reprint download: pdf
  16. L. Kronik and A. Tkatchenko
    Understanding Molecular Crystals with Dispersion-Inclusive Density Functional Theory: Pairwise Corrections and Beyond. Acc. Chem. Res. 47, 3208-3216 (2014).
    Reprint download: pdf, DOI:dx.doi.org/10.1021/ar500144s.
  17. W. Liu, A. Tkatchenko, and M. Scheffler,
    Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces. Acc. Chem. Res. 47, 3369-3377 (2014).
    Reprint download: pdf
  18. A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H.-J. Bungartz, and H. Lederer,
    The ELPA library: Scalable parallel eigenvalue solutions for electronic structure theory and computational science. J. Phys.: Condens. Matter 26, 213201 (2014).
    Reprint download: pdf
  19. N. Marom, T. Körzdörfer, X. Ren, A. Tkatchenko, and J.R. Chelikowsky,
    Size effects in the interface level alignment of dye-sensitized TiO2 clusters. J. Phys. Chem. Lett. 5, 2395-2401 (2014).
    Reprint download: pdf DOI: 10.1021/jz5008356.
  20. E.K. Nyakatura, R.R. Araghi, J. Mortier, S. Wieczorek, C. Baldauf, G. Wolber, and B. Koksch,
    An Unusual Interstrand H‑Bond Stabilizes the Heteroassembly of Helical αβγ-Chimeras with Natural Peptides. ACS Chem. Biol. 9, 613-616 (2014).
    Reprint download: pdf
  21. E.K. Nyakatura, J. Mortier, V.S. Radtke, S. Wieczorek, R.R. Araghi, C. Baldauf, G. Wolber, and B. Koksch,
    β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils. ACS Med. Chem. Lett. 5, 1300-1303 (2014).
    Reprint download: pdf
  22. R. Peköz, S. Wörner, L.M. Ghiringhelli, and D. Donadio,
    Trends in the Adsorption and Dissociation of Water Clusters on Flat and Stepped Metallic Surfaces. J. Phys. Chem. C 118, 29990-29998 (2014).
    Reprint download: pdf
  23. Y. Peng, L.M. Ghiringhelli, and H. Appel,
    A quantum reactive scattering perspective on electronic nonadiabaticity. Eur. Phys. J. B 87, 1-13 (2014).
    Reprint download: pdf
  24. A.M. Reilly and A. Tkatchenko,
    Role of dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal. Phys. Rev. Lett. 113, 055701 (2014).
    Reprint download: pdf
  25. J.C.F. Rodriguez-Reyes, C.G.F. Siler, W. Liu, A. Tkatchenko, C.M. Friend, and R.J. Madix,
    Van der Waals Interactions Determine Selectivity in Catalysis by Metallic Gold. J. Am. Chem. Soc. 136, 13333 - 13340 (2014).
    Reprint download: pdf DOI: 10.1021/ja506447y.
  26. M. Rossi, S. Chutia, M. Scheffler, and V. Blum,
    Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+. J. Phys. Chem. A 118, 7349 - 7359 (2014).
    Reprint download: pdf DOI: 10.1021/jp412055r.
  27. M. Ruggenthaler, J. Flick, C. Pellegrini, H. Appel, I.V. Tokatly, and A. Rubio,
    Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory. Phys. Rev. A 90, 012508 (2014).
    Reprint download: pdf
  28. B. Schatschneider, S. Monaco, J.-J. Liang, and A. Tkatchenko,
    High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons. J. Phys. Chem. C 118, 19964 - 19974 (2014).
    Reprint download: pdf DOI: 10.1021/jp5064462.
  29. E. Verdenhalven, A. Knorr, M. Richter, B. Bieniek, and P. Rinke,
    Theory of optical excitations in dipole coupled hybrid molecule-semiconductor layers: Coupling of a molecular resonance to semiconductor continuum states. Phys. Rev. B 89, 235314 (2014).
    Reprint download: pdf

  30. Ch. Wagner, N. Fournier, V.G. Ruiz, C. Li, K. Müllen, M. Rohlfing, A. Tkatchenko, R. Temirov, and F.S. Tautz,
    Non-additivity of molecule-surface van der Waals potentials from force measurements. Nat. Comm. 5, 5568 (2014).
    Reprint download: pdf, Supplementary material: pdf

  31. S. Warnke, C. Baldauf, M.T. Bowers, K. Pagel, and G. von Helden,
    Photodissociation of Conformer-Selected Ubiquitin Ions Reveals Site-Specific Cis/Trans Isomerization of Proline Peptide Bonds. J. Am. Chem. Soc. 136, 10308-10314 (2014).
    Reprint download: pdf
  32. Q. Yan, A. Janotti, M. Scheffler, and Ch.G. Van de Walle,
    Origins of optical absorption and emission lines in AlN. Appl. Phys. Lett. 105, 111104 (2014).
    Reprint download: pdf
  33. Q. Yan, P. Rinke, A. Janotti, M. Scheffler, and Ch.G. Van de Walle,
    Effects of strain on the band structure of group-III nitrides. Phys. Rev. B 90, 125118 (2014).
    Reprint download: pdf
  34. F. Schubert,
    Conformational equilibria and spectroscopy of gas-phase homologous peptides from first principles. FU Berlin, 2014.
    Reprint download: pdf
  35. G.-X. Zhang,
    Understanding the role of van der Waals forces in solids from first principles. FU Berlin, 2014.
    Reprint download: pdf

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