Publications in 2016


  1. A. Ambrosetti, N. Ferri, R.A. DiStasio Jr., and A. Tkatchenko,
    Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 351, 1171 (2016).
    Reprint download: pdf, Supplementary material: pdf
  2. V. Atalla, I.Y. Zhang, O.T. Hofmann, X. Ren, P. Rinke, and M. Scheffler,
    Enforcing the linear behavior of the total energy with hybrid functionals: Implications for charge transfer, interaction energies, and the random-phase approximation. Phys. Rev. B 94, 035140 (2016).
    Reprint download: pdf
  3. M. Casadei, X. Ren, P. Rinke, A. Rubio, and M. Scheffler,
    Density functional theory study of the α-γ phase transition in cerium: Role of electron correlation and f-orbital localization. Phys. Rev. B 93, 075153 (2016).
    Reprint download: pdf
  4. P. Chen, M. Marianski, and C. Baldauf,
    H‑Bond Isomerization in Crystalline Cellulose IIII: Proton Hopping versus Hydroxyl Flip-Flop. ACS Macro Lett. 5, 50-54 (2016).
    Reprint download: pdf
  5. W. Chibani, X. Ren, M. Scheffer, and P. Rinke,
    Self-Consistent Green's Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept. Phys. Rev. B 93, 165106 (2016).
    Reprint download: pdf
  6. K.-H. Dostert, C.P. O'Brien, W. Liu, W. Riedel, A. Savara, A. Tkatchenko, S. Schauermann, H.-J. Freund,
    Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surf. Sci. 650, 149-160 (2016).
    Reprint download: pdf
  7. A.G. Flores-Huerta, A. Tkatchenko, and M. Galván,
    Nature of Hydrogen Bonds and S···S Interactions in the L‑Cystine Crystal. J. Phys. Chem. A 120, 4223-4230 (2016).
    Reprint download: pdf
  8. Y. Fujimori, X. Zhao, Xi. Shao, S.V. Levchenko, N. Nilius, M. Sterrer, and H.-J. Freund,
    Interaction of Water with the CaO(001) Surface. J. Phys. Chem. C 120, 5565-5576 (2016).
    Reprint download: pdf
  9. L.M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lueders, M. Oliveira, and M. Scheffler,
    ''Towards a Common Format for Computational Materials Science Data. Published as "Ψk Scientific Highlight of the Month", n. 131 (July 2016).
    Reprint download: pdf
  10. C. Helbig, A.M. Bradshaw, C. Kolotzek, A. Thorenz, and A.Tuma,
    Supply risks associated with CdTe and CIGS thin-film photovoltaics. Appl. Energy 178, 422 (2016).
    Reprint download: pdf
  11. W. Hoffmann, M. Marianski, S. Warnke, J. Seo, C. Baldauf, G. von Helden, and K. Pagel,
    ''Assessing the stability of alanine-based helices by conformer-selective IR spectroscopy. Phys. Chem. Chem. Phys. 18, 19950-19954 (2016).
    Reprint download: pdf
  12. S. Karakalos, Y. Xu, F. Cheenicode Kabeer, W. Chen, J.C.F. Rodríguez-Reyes, A. Tkatchenko, E. Kaxiras, R.J. Madix, and C.M. Friend,
    Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. Published in J. Am. Chem. Soc. 138, 15243-15250 (2016).
    Reprint download: pdf DOI: 10.1021/jacs.6b09450.
  13. K. Lejaeghere, G. Bihlmayer, T. Björkman et al.,
    Reproducibility in density functional theory calculations of solids. Science 351, aad3000 (2016).
    Reprint download (password: Fritz-Haber): pdf
  14. S. Lippok, K. Kolsek, A. Löf, D. Eggert, W. Vanderlinden, J.P. Müller, G. König, T. Obser, K. Röhrs, S. Schneppenheim, U. Budde, C. Baldauf, C. Aponte-Santamaría, F. Gräter, R. Schneppenheim, J.O. Rädler, and M.A. Brehm,
    Von Willebrand factor is dimerized by protein disulfide isomerase. Blood 127, 1183-1191 (2016).
    Reprint download: pdf DOI: 10.1182/blood-2015-04-641902.
  15. W. Liu, B. Schuler, Y. Xu, N. Moll, G. Meyer, L. Gross, and A. Tkatchenko,
    Identical Binding Energies and Work Functions for Distinct Adsorption Structures: Olympicenes on the Cu(111) Surface. J. Phys. Chem. Lett. 7, 1022-1027 (2016).
    Reprint download: pdf
  16. X. Liu, J. Hermann, and A. Tkatchenko,
    Communication: Many-body stabilization of non-covalent interactions: Structure, stability, and mechanics of Ag3Co(CN)6 framework. J. Chem. Phys. 145, 241101 (2016).
    Reprint download: pdf
  17. R.J. Maurer, W. Liu, I. Poltavsky, T. Stecher, H. Oberhofer, K. Reuter, and A. Tkatchenko,
    Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Phys. Rev. Lett. 116, 146101 (2016).
    Reprint download: pdf
  18. R.J. Maurer, V.G. Ruiz, J. Camarillo-Cisneros, W. Liu, N. Ferri, K. Reuter, and A. Tkatchenko,
    Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Prog. Surf. Sci. 91, 72-100 (2016).
    Reprint download: pdf, Supplementary material: pdf
  19. R.M. Nieminen, S. Bonella, L. Drury, M. Scheffler, and E. Molinari,
    Three European Centers of Excellence in Computational Science. Psik Scientific Highlight Of The Month, 133 (2016).
    Reprint download: pdf
  20. A. Pecina, R. Meier, J. Fanfrlík, M. Lepsík, J. Rezác, P. Hobza, and C. Baldauf,
    The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation. Chem Comm. 52, 3312-3315 (2016).
    Reprint download: pdf
  21. I. Poltavsky and A. Tkatchenko,
    Modeling quantum nuclei with perturbed path integral molecular dynamics. Chem. Sci. 7, 1368 (2016).
    Reprint download: pdf DOI: 10.1039/C5SC03443D.
  22. 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,
    Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor. Data in Brief 8, 1080-1087 (2016).
    Reprint download: pdf
  23. A.M. Reilly, R.I. Cooper, C.S. Adjiman, et al.,
    Report on the sixth blind test of organic crystal structure prediction methods. Acta Cryst. B72, 439-459 (2016).
    Reprint download: pdf
  24. M. Ropo, V. Blum, and C. Baldauf,
    Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Sci. Rep. 6, 35772 (2016).
    Reprint download: pdf
  25. M. Ropo, M. Schneider, C. Baldauf, and V. Blum,
    First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Sci. Data 3, 160009 (2016).
    Reprint download: pdf
  26. V.G. Ruiz, W. Liu, and A. Tkatchenko,
    Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces. Phys. Rev. B 93, 035118 (2016).
    Reprint download: pdf
  27. M. Scheffler and D. Hoffmann,
    Obituary: Walter Kohn (1923–2016). Nat. Mater. 15, 704 (2016).
    Reprint download: pdf
  28. M. Scheffler and D. Hoffmann,
    Zum Gedenken an Walter Kohn. Phys. J. 15, 7 (2016).
    Reprint download: pdf
  29. K. Schwarz, L.J. Sham, A.E. Mattsson, and M. Scheffler,
    Obituary for Walter Kohn (1923–2016). Computation 4, 40 (2016).
    Reprint download: pdf
  30. L. Voronina, A. Masson, M. Kamrath, F. Schubert, D. Clemmer, C. Baldauf, and T. Rizzo,
    Conformations of Prolyl−Peptide Bonds in the Bradykinin 1−5 Fragment in Solution and in the Gas Phase. J. Am. Chem. Soc. 138, 9224-9233 (2016).
    Reprint download: pdf
  31. L.M. Woods, D.A.R. Dalvit, A. Tkatchenko, P. Rodriguez-Lopez, A.W. Rodriguez, and R. Podgornik,
    Materials Perspective on Casimir and van der Waals Interactions. Rev. Mod. Phys. 88, 045003 (2016).
    Reprint download: pdf
  32. I.Y. Zhang, P. Rinke, J.P. Perdew, and M. Scheffler,
    Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation. Phys. Rev. Lett. 117, 133002 (2016).
    Reprint download: pdf
  33. I.Y. Zhang, P. Rinke, and M. Scheffler,
    Wave-function inspired density functional applied to the H2/H2+ challenge. New J. Phys. 18, 073026 (2016).
    Reprint download: pdf


  1. C. Baldauf,
    Biomolecular Simulations - From mechanics of a blood protein to peptides in isolation to molecular structure sampling. FU Berlin, 2016.
    Reprint download: pdf

Ph.D. Thesis

  1. B. Bieniek,
    Ultra thin ZnO on metal substrates. TU Berlin, 2016.
    Reprint download: pdf
  2. J. Flick,
    Exact nonadiabatic many-body dynamics – electron-phonon coupling in photoelectron spectroscopy and light-matter interactions in quantum electrodynamical density-functional theory . HU Berlin, 2016.
    Reprint download: pdf
  3. V.V. Gobre,
    Efficient modelling of linear electronic polarization in materials using atomic response functions. TU Berlin, 2016.
    Reprint download: pdf
  4. V. Gonzalo Ruiz López,
    Adsorption of Atoms and Molecules on Surfaces: Density-Functional Theory with Screened van der Waals Interactions. TU Berlin, 2016.
    Reprint download: pdf
  5. A. Supady,
    Exploring Molecular Conformational Space. FU Berlin, 2016.
    Reprint download: pdf

Master Thesis

  1. E. Ahmetcik,
    Machine Learning of the Stability of Octet Binaries. TU Berlin, 2016.
    Reprint download: pdf
  2. H.-H. Kowalski,
    First-principles Study of Thermoelectric Magnesium Silicides with High-Throughput Techniques. TU Berlin, 2016.
    Reprint download: pdf


Page last modified on April 11, 2018, at 12:46 PM CET