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Novel Materials Discovery at the FHI of the Max-Planck-Gesellschaft
and IRIS-Adlershof of the Humboldt-Universität zu Berlin
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2011
Articles
- H. Appel, and M. Di Ventra,
Stochastic quantum molecular dynamics for finite and extended systems. Chem. Phys. 391, 27 (2011).
Reprint download: pdf - R.R. Araghi, C. Baldauf, U. Gerling, C.D. Cadicamo, and B. Koksch,
A systematic study of fundamentals in alpha-helical coiled coil mimicry by alternating sequences of beta-and gamma-amino acids. Amino Acids. 41, 733-742 (2011).
Reprint download: pdf - T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw, and U. Hergenhahn,
Interatomic coulombic decay in mixed NeKr clusters. J. Chem. Phys. 134, 074306 (2011).
Reprint download: pdf - S. Arndt, G. Laugel, S. Levchenko, R. Horn, M. Baerns, M. Scheffler, R. Schlögl, and R. Schomäcker,
A critical assessment of Li/MgO-based catalysts for the oxidative coupling of methane. Cat. Rev. Science and Engineering 53, 424-514 (2011).
Reprint download: pdf - C. Attaccalite, M. Bockstedte, A. Marini, A. Rubio, and L. Wirtz,
Coupling of excitons and defect states in boron-nitride nanostructures. Phys. Rev. B 83, 144115 (2011).
Reprint download: pdf - T. Auckenthaler, V. Blum, H.J. Bungartz, T. Huckle, R. Johanni, L. Kraemer, B. Lang, H. Lederer, and P.R. Willems,
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations. Parallel Comp. 37, 783-794 (2011).
Reprint download: pdf - E.C. Beret, L.M. Ghiringhelli, and M. Scheffler,
Free gold clusters: Beyond the static, mono-structure description. Faraday Discuss. 152 (1), 153-167 (2011).
Reprint download: pdf - A.M. Bradshaw, T. Hamacher, and U. Fischer,
Is nuclear fusion a sustainable energy form? Fusion Eng. Des. 86, 2770-2773 (2011).
Preprint download: pdf - J.M. Carlsson, L.M. Ghiringhelli, and A. Fasolino,
Theory and hierarchical calculations of the structure and energetics of [0001] tilt grain boundaries in graphene. Phys. Rev. B 84, 165423 (2011).
Reprint download: pdf - J. Carrasco, B. Santra, J. Klimes, and A. Michaelides,
To wet or not to wet? Dispersion forces tip the balance for water ice on metals. Phys. Rev. Lett. 106, 026101 (2011).
Reprint download: pdf - P. Cudazzo, M. Gatti, F. Roth, B. Mahns, M. Knupfer, and A. Rubio,
Plasmon dispersion in molecular solids: Picene and potassium-doped picene. Phys. Rev. B 84, 155118 (2011).
Reprint download: pdf - P. Cudazzo, I.V. Tokatly, and A. Rubio,
Dielectric screening in two-dimensional isulators: Implications for excitonic an impurity states in graphane. Phys. Rev. B 84, 085406 (2011).
Reprint download: pdf - S.K. Estreicher, D.J. Backlund, C. Carbogno, and M. Scheffler,
Activation Energies for Diffusion of Defects in Si: The Role of the Exchange-Correlation Functional. Angew. Chem. Int. Ed., 50, 1-6 (2011).
Reprint download: pdf - M. Förstel, M. Mucke, T. Arion, T. Lischke, S. Barth, V. Ulrich, G. Öhrwall, O. Björneholm, U. Hergenhahn, and A.M. Bradshaw,
Energy band dispersion in photoemission spectra of argon clusters. J. Electron Spect. 184, 107-112 (2011).
Preprint download: pdf - M. Förstel, M. Mucke, T. Arion, A.M. Bradshaw, and U. Hergenhahn,
Autoionization mediated by electron transfer. Phys. Rev. Lett. 106, 033402 (2011).
Reprint download: pdf - K.A. Fichthorn, Y. Tiwary, T. Hammerschmidt, P. Kratzer, and M. Scheffler,
Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Phys. Rev. B 83, 195328 (2011).
Reprint download: pdf - M. Forster, R. Raval, A. Hodgson, J. Carrasco, and A. Michaelides,
c(2x2) water-hydroxyl overlayer on Cu(110): A wetting layer stabilized by Bjerrum defetcs. Phys. Rev. Lett. 106, 046103 (2011).
Reprint download: pdf - H.-J. Freund, G. Meijer, M. Scheffler, R. Schlögl, and M. Wolf,
CO oxidation as a prototypical reaction for heterogeneous processes. Angew. Chem. Int. 50, 10064 (2011).
Reprint download: pdf - J.I. Fuks, N. Helbig, I.V. Tokatly, and A. Rubio,
Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us. Phys. Rev. B 84, 075107 (2011).
Reprint download: pdf - J.I. Fuks, A. Rubio, and N.T. Maitra,
Charge transfer in time-dependent density-functional theory via spin-symmetry breaking. Phys. Rev. A 83, 042501 (2011).
Reprint download: pdf - T.M. Gibbons, By. Kang, and S.K. Estreicher, and Ch. Carbogno,
Thermal conductivity of Si nanostructures containing defects: Methodology, isotope effects, and phonon trapping. Phys. Rev. B 84, 035317 (2011).
Reprint download: pdf - C.S. Guo, K. Hermann, M. Hävecker, J.P. Thielemann, P. Kube, L.J. Gregoriades, A. Trunschke, J. Sauer, and R. Schlögl,
Structural Analysis of Silica-Supported Molybdena Based on X-ray Spectroscopy: Quantum Theory and Experiment. J. Phys. Chem. C 115, 15449-15458 (2011).
Reprint download: pdf - N. Helbig, J.I. Fuks, M. Casula, M. Verstraete, M. Marques, I.V. Tokatly, and A. Rubio,
Density functional theory beyond the linear regime: Validating an adiabatic local density approximation. Phys. Rev. A 83, 032503 (2011).
Reprint download: pdf - N. Helbig, J.I. Fuks, I.V. Tokatly, H. Appel, E.K.U. Gross, and A. Rubio,
Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations. Chem. Phys. 391. 1 (2011).
Reprint download: pdf - X.L. Hu, J. Carrasco, J. Klimes, and A. Michaelides,
Trends in water monomer adsorption and dissociation on flat insulating surfaces. Phys. Chem. Chem. Phys. 13. 12447-12453 (2011).
Reprint download: pdf - M. Huix-Rotllant, A. Ipatov, A. Rubio, and M.E. Casida,
Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores. J. Chem. Phys. 391. 120 (2011).
Reprint download: pdf - C. Joas, S. Katzir,
Analogy, extension, and novelty: Young Schrödinger on electric phenomena in solids. Stud. Hist. Philos. Mod. Physics. 42, 43-53 (2011).
Reprint download: pdf - C. Joas, G. Waysand,
Von Leitungsketten zur Paarhypothese. Physik Journal 10:6, 23-28 (2011).
Reprint download: pdf - W. Lew, M.C. Crowe, C.T. Campbell, J. Carrasco, and A. Michaelides
The Energy of Hydroxyl Coadsorbed with Water on Pt(111). J. Phys. Chem. C 115, 23008-23012 (2011).
Reprint download: pdf - M. Maestri and K. Reuter,
Semiempirical rate constants for complex chemical kinetics: First-principles assessment and rational refinement. Angew. Chem. 123, 1226-1229 (2011).
Reprint download: pdf - E. Malic, C. Weber, M. Richter, V. Atalla, T. Klamroth, P. Saalfrank, S. Reich, and A. Knorr,
Microscopic Model of the Optical Absorption of Carbon Nanotubes Functionalized with Molecular Spiropyran Photoswitches. Phys. Rev. L. 106, 097401 (2011).
Reprint download: pdf - N. Marom, A. Tkatchenko, M. Rossi, V.V. Gobre, O. Hod, M. Scheffler, and L. Kronik,
Dispersion interactions with density-functional theory: Benchmarking semi-empirical and inter-atomic pair-wise corrected density functionals. J. Chem. Theory Comput. 7 3944-3951 (2011).
Reprint download: pdf - N. Marom, A. Tkatchenko, S. Kapishnikov, L. Kronik, and L. Leiserowitz,
Structure and formation of synthetic hemozoin: Insights from first-principles calculations. Cryst. Growth Des. 11, 3332-3341 (2011).
Reprint download: pdf - N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky, L. Kronik,
Electronic structure of copper phthalocyanine from G0W0 calculations. Phys. Rev. B 84, 195143 (2011).
Reprint download: pdf - N. Marom, J. E. Moussa,X. Ren, A. Tkatchenko, J. R. Chelikowsky.
Electronic structure of dye-sensitized TiO2 clusters from many-body perturbation theory. Phys. Rev. B 84, 245115 (2011).
Reprint download: pdf - S. Matera, H. Meskine, and K. Reuter,
Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in the CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo. J. Chem. Phys., 134, 064713 (2011).
Reprint download: pdf - J. Meyer and K. Reuter,
Electron-hole pairs during the adsorption dynamics of O2 on Pd(100) – Exciting or not? New J. Phys. 13, 085010 (2011).
Reprint download: pdf, abs, src ps, European mirror: abssrc, ps - R. Püttner, T. Arion, M. Förstel, T. Lischke, M. Mucke, V. Sekushin, G. Kaindl, A.M. Bradshaw, and U. Hergenhahn,
Probing dissociative molecular dictations by mapping of vibrational wave functions. Phys. Rev. A 83, 043404 (2011).
Reprint download: pdf - D. Palagin, M. Gramzow, and K. Reuter,
On the stability of non-magic endohedrally doped Si clusters: A first-principles sampling study of MSi16+ (M =Ti,V,Cr). J. Chem. Phys. 134, 244705 (2011).
Reprint download: pdf, abs, src, ps, European mirror: abs, src, ps - X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler,
Beyond the random-phase approximation for the electron correlation Energy: The Importance of single excitations. Phys. Rev. Lett. 106, 153003 (2011).
Reprint download: pdf - M. Ropo, K. Kokko, E. Airiskallio, M. Punkkinnen, S. Hogmark, J. Kollar, B. Johansson, and L. Vitos,
First-principles atomistic study of surfaces of Fe-rich Fe-Cr. J. Phys.-Cond. Matter. 23, 265004 (2011).
Reprint download: pdf - M. Rossi Carvalho,
Ab initio study of alanine-based polypeptides secondary-structure motifs in the gas phase. TU Berlin, 2011.
Reprint download: pdf - B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michelides, R. Car, and M. Scheffler,
Hydrogen bonds and van der Waals forces in ice at ambient and high pressures. Phys. Rev. Lett. 107, 185701 (2011).
Reprint download: pdf, supplementary material: pdf - R. Scipioni, D. Donadio, L.M. Ghiringhelli, and L. Delle Site,
Proton Wires via One-Dimensional Water Chains Adsorbed on Metallic Steps. J. Chem. Theory and Comp. 7, 2681-2684 (2011).
Reprint download: pdf - L. Stella, C. Attaccalite, S. Sorella, and A. Rubio,
Strong electronic correlation in the hydrogen chain: A variational Monte Carlo study. Phys. Rev. B 84, 245117 (2011).
Reprint download: pdf - A. Tkatchenko, M. Rossi, V. Blum, J. Ireta, and M. Scheffler,
Unraveling the stability of polypeptide helices: Critical role of van der waals interactions. Phys. Rev. Lett. 106, 118102 (2011).
Reprint download: pdf, supplementary material: pdf - V. Ulrich, S. Barth, T. Lischke, S. Joshi, T. Arion, M. Mucke, M. Förstel, A.M. Bradshaw, and U. Hergenhahn,
Photoelectron-Auger electron coincidence spectroscopy of free molecules: New experiment. J. Electron Spect. Rel. Phen. - Kai Siegbahn Memorial Volume, 183, 70 (2011).
Preprint download: pdf - Q. Yan, P. Rinke, M. Winkelnkemper, A. Qteish, D. Bimberg, M. Scheffler, and C.G. Van de Walle,
Band parameters and strain effects in ZnO and group-III nitrides. Semicond. Sci. Technol. 26, 014037 (2011).
Reprint download: pdf - M. Yoon, Y. Miyamoto, and M. Scheffler,
Enhanced dipole moments in photo-excited TTF-TCNQ dimers. New J. Phys. 13, 073039 (2011).
Reprint download: pdf - M. Yoon, H.H. Weitering, and Z. Zhang,
First-principles studies of hydrogen interaction with ultrathin Mg and Mg-based alloy films. Phys. Rev. B 83, 045413 (2011).
Reprint download: pdf Ch. Zaum, M. Rieger, K. Reuter, and K. Morgenstern,
Anomalous scaling in heteroepitaxial island dynamics on Ag(100). Phys. Rev. Lett. 107, 046101 (2011).
Reprint download: pdf- G.X. Zhang, A. Tkatchenko, J. Paier, H. Appel, and M. Scheffler,
Van der Waals interactions in ionic and semiconductor solids. Phys. Rev. Lett. 107, 245501 (2011).
Reprint download: pdf, supplementary material: pdf
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