Publications
Publications of the NOMAD Laboratory
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2010
Articles
- H. Appel and E.K.U. Gross,
"Time-dependent natural orbitals and occupation numbers" (5 pages). Europhys. Lett. 92, 23001 (2010).
Reprint download: pdf - C. Attaccalite, L. Wirtz, M. Lazzeri, F. Mauri, and A. Rubio,
"Doped graphene as tunable electron-phonon coupling material". Nano Lett. 10, 1172-1176 (2010).
Reprint download: pdf - F. Axmann,
"Ab initio modeling of physisorption at metal surfaces". FU Berlin, 2010.
Reprint download: pdf - P. Ayala, R. Arenal, A. Loiseau, A. Rubio, and T. Pichler,
"The physical and chemical properties of heteronanotubes". Rev. Mod. Phys. 82, 1843-1885 (2010).
Reprint download: pdf - P. Ayala, R. Arenal, M.H. Rümmeli, A. Rubio, and T. Pichler,
"The doping of carbon nanotubes with nitrogen and their potential applications". Carbon 48, 575-586 (2010).
Reprint download: pdf - C. Carbogno, J. Behler, K. Reuter, and A. Gross,
"Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study" (12 pages). Phys.Rev. B 81, 035410 (2010).
Reprint download: pdf - M. Corso, M.J. Verstraete, F. Schiller, M. Ormaza, L.Fernández, T. Greber, M. Torrent, A. Rubio, and J.E. Ortega,
"Rare-earth surface alloying: A new phase for GdAu2". Phys. Rev. Lett. 105, 016101 (2010).
Reprint download: pdf - P. Cudazzo, C. Attaccalite, I.V. Tokatly, and A. Rubio,
"Strong charge-transfer excitonic effects and the Bose-Einstein exciton condensate in graphane". Phys. Rev. Lett. 104, 226804 (2010).
Reprint download: pdf - X.Y. Cui, D.J. Carter, M. Fuchs, B. Delley, S.H. Wei, A.J. Freeman, and C. Stampfl,
"Continuously tunable band gap inGaN/AlN (0001) superlattices via built-in electric field" (5 pages). Phys. Rev. B 81, 155301 (2010).
Reprint download: pdf - K. DeBlauwe, D.J. Mowbray, Y. Miyata, P. Ayala, H. Shiozawa, A. Rubio, P. Hoffmann, H. Kataura, and T. Pichler,
"Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality". Phys. Rev. B 82, 125444 (2010).
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,
"Observation of electronic energy bands in argon clusters" (6 pages). Phys. Rev. B 82, 125450 (2010).
Reprint download: pdf - C. Gahl, R. Schmidt, D. Brete, E.R. McNellis, W. Freyer, R. Carley, K. Reuter, and M. Weinelt,
"Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols". J. Am. Chem. Soc. 132,1831-1838 (2010).
Reprint download: pdf - J.M. García-Lastra, P.L. Cook, F.J. Himpsel, and A. Rubio,
"Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins". J. Chem. Phys. 133, 151103 (2010).
Reprint download: pdf - J.M. García-Lastra, D.J. Mowbray, K.S. Thygesen, A. Rubio, and K.W. Jacobsen,
"Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes". Phys. Rev. B 81, 245429 (2010).
Reprint download: pdf - M. Gatti, I.V. Tokatly, and A. Rubio,
"Sodium: A charge-transfer insulator at high pressures". Phys. Rev. Lett. 104, 216404 (2010).
Reprint download: pdf - L.M. Ghiringhelli and E.J. Meijer,
"Liquid Carbon: Freezing Line and Structure near Freezing". In: Computer-based modeling of novel carbon systems (other than nanotubes) and their properties. (Eds.) A. Fasolino and L. Colombo. Springer 2010, p. 1-36.
Reprint download: pdf - H. Guhl, W. Miller, and K. Reuter,
"Oxygen adatoms at SrTiO3(001): A density-functional theory study". Surf. Sci. 604, 372–376 (2010).
Reprint download: pdf - H. Guhl, W. Miller, and K. Reuter,
"Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study" (8 pages). Phys.Rev. B 81, 155455 (2010).
Reprint download: pdf - H. Guhl,
"Density functional theory study of oxygen and water adsorption on SrTiO3(001)". HU Berlin, 2010.
Reprint download: pdf - T. Hammerschmidt, P. Kratzer, and M. Scheffler,
"Erratum: Analytic many-body potential for InAs/GaAs surfaces and nanostructures: Formation energy of InAs quantum dots" Phys. Rev. B 77, 235303 (2008) (2 pages). Phys. Rev. B 81, 159905(E) (2010).
Reprint download: pdf - S.J. Hashemifar, P. Kratzer, M. Scheffler,
"Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study" (8 pages). Phys. Rev. B 82, 214417 (2010).
Reprint download: pdf - P. Havu, V. Blum, V. Havu, P. Rinke, and M. Scheffler,
"Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory" (4 pages). Phys. Rev. B 82, 161418(R) (2010) .
Reprint download: pdf
Supplementary material - Methodological aspects and detailed comparisonof reconstruction geometry to literature: pdf
Selected for Virtual Journal of Nanoscale Science andTechnology 22, Issue 19 (November 1, 2011). - N. Helbig, I.V. Tokatly, and A. Rubio,
"Physical meaning of the natural orbitals: Analysis of exactly solvable models". Phys. Rev. A 81, 022504 (2010).
Reprint download: pdf - K. Hermann,
"Crystallography and Surface Structure". Wiley-VCH, Weinheim, 2010, ISBN 978-3-527-41012-5. - M. Hoffmann,
"CO oxidation on palladium using multi-lattice kinetic Monte Carlo". FU Berlin, 2010.
Reprint download: pdf - J. Jelic, K. Reuter, and R. Meyer,
"The role of surface oxides in NOx storage reduction catalysts". ChemCatChem 2, 658-660 (2010).
Reprint download: pdf - H. Jiang, R.I. Gomez-Abal, P. Rinke, and M. Scheffler,
"Electronic band structure of zirconia and hafnia polymorphs from the GW perspective" (9 pages). Phys. Rev. B 81, 085119 (2010).
Reprint download: pdf - H. Jiang, H., R.I. Gomez-Abal, P. Rinke, and M. Scheffler,
"First-principles modeling of localized d states with the GW@LDA+U approach" (16 pages). Phys. Rev. B 82, 045108 (2010).
Reprint download: pdf - N.N. Lathiotakis, S. Sharma, N. Helbig, J.K. Dewhurst, M.A.L. Marques, F. Eich, T. Baldsiefen, A. Zacarias, E.K.U. Gross,
"Discontinuities of the chemical potential in reduced density matrix functional theory". Z. Phys. Chem. 224, 467-480 (2010).
Reprint download: pdf - F. Li, F. Allegretti, S. Surnev, F.P. Netzer, Y. Zhang, W.-B. Zhang, and K. Reuter,
"Oxygen adsorption on stepped Pd(100) surfaces". Surf. Sci. 604,1813-1819 (2010).
Reprint download: pdf - N. Marom, J. Bernstein, J. Garel, A. Tkatchenko, E. Joselevich, L. Kronik, and O. Hod,
"Stacking and registry effects in layered materials: The case of hexagonal boron nitride" (4 pages). Phys. Rev. Lett. 105, 046801 (2010).
Reprint download: pdf - N. Marom, A. Tkatchenko, M. Scheffler, and L. Kronik,
"Describing both dispersion interactions and electronic structure using density functional theory: The case of metal-phthalocyanine dimers". J.Chem. Theory Comput. 6, 81-90 (2010).
Reprint download: pdf - S. Matera and K. Reuter,
"Transport limitations and bistability for in situ CO oxidation at RuO2(110): First-principles based multiscale modeling" (13 pages). Phys. Rev. B 82, 085446 (2010).
Reprint download: pdf - S. Matera,
"A First-principles based multiscale approach from the electronic to the continuum regime: CO oxidation at RuO2(110)". TU Berlin, 2010.
Reprint download: pdf - E. McNellis, C. Bronner, J. Meyer, M. Weinelt, P. Tegeder, and K. Reuter,
"Azobenzene versus 3,3’,5,5’-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups". Phys. Chem. Chem. Phys. 12, 6404-6412 (2010).
Reprint download: pdf - E. McNellis, G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, M. Wolf, K. Reuter, P. Tegeder, F.S. Tautz,
"Bulky spacer groups - A valid strategy to control the coupling of functional molecules to surfaces?". Chem. Phys. Lett. 499, 247-249 (2010).
Reprint download: pdf - E. McNellis,
"First-principles modeling of molecular switches at surfaces". FU Berlin, 2010.
Reprint download: pdf - G. Mercurio, E.R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F.S. Tautz, and K. Reuter,
"Structure and energetics of azobenzene on Ag(111): Benchmarking semiempirical dispersion correction approaches" (4 pages). Phys. Rev. Lett. 104, 036102 (2010).
Reprint download: pdf - A. Michaelides and M. Scheffler,
"An introduction to the theory of metal surfaces". To appear in: Textbook of Surface and Interface Science, Vol. I. (Ed.) K. Wandelt, Wiley-VCH (2010).
Preprint download: pdf - D.J. Mowbray, J.M. García-Lastra, K.S. Thygesen, A. Rubio, and K.W. Jacobsen,
"Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes". Phys. Stat. Sol. B 247, 2678-2682 (2010).
Reprint download: pdf - M. Mucke, M. Braune, S. Barth, M. Förstel, T. Lischke, V. Ulrich, T. Arion, U. Becker, A. Bradshaw, and U. Hergenhahn,
"A hitherto unrecognized source of low-energy electrons in water". Nature Physics 6, 143-146 (2010).
Preprint download: pdf - N. Mulakaluri, R. Pentcheva, and M. Scheffler,
"Coverage-dependent adsorption mode of water on Fe3O4(001): Insights from first principles calculations". J. Phys. Chem. C 114, 11148–11156 (2010).
Reprint download: pdf - P. Myrach, N. Nilius, S. Levchenko, A. Gonchar, T. Risse, K.-P. Dinse, L.A. Boatner, W. Frandsen, R. Horn, H.-J. Freund, R. Schlögl, and M. Scheffler,
"Temperature-dependent morphology, magnetic, and optical properties of Li-doped MgO". ChemCatChem 2, 854-862 (2010).
Reprint download: pdf - N. Ohmer,
"Stability of bulk and surface ruthenium nitrogen and hydrogen structures: A first-principles atomistic thermodynamics study" Carl von Ossietzky Universität Oldenburg, 2010.
Preprint download: pdf - S. Piccinin, N.L. Nguyen, C. Stampfl, and M. Scheffler,
"First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles". J. Mater. Chem. 20, 10521-10527 (2010).
Reprint download: pdf - S. Piccinin, S. Zafeiratos, C. Stampfl, T.W. Hansen, M. Hävecker, D. Teschner, V.I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. Schlögl, and M. Scheffler,
"Alloy catalyst in a reactive environment: The example of Ag-Cu particles for ethylene epoxidation" (4 pages). Phys. Rev. Lett. 104, 035503 (2010).
Reprint download: pdf - M. Rieger,
"First-principles based models for lateral interactions of adsorbates". FU Berlin, 2010.
Reprint download: pdf - M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K. Pagel, G. Meijer, and M. Scheffler,
"Secondary structure of Ac-Alan-LysH+ polyalanine peptides (n=5,10,15) in vacuo: Helical or not?". J. Phys. Chem. Lett. 1, 3465-3470 (2010).
Reprint download: pdf
Supplementary material - Detailed development of the H-bond network ofAc-Ala15-LysH+ during our AIMD simulation: pdf
A movie can be found at Ala15-unfolding - A. Rubio,
"Hybridized Graphene: Nanoscale patchworks". Nat. Mat. 10, 379-380 (2010).
Reprint download: pdf - A.G. Sanfilippo,
"An ab-initio study of bilayer graphene using higher order quantum chemical methods". FU Berlin, 2010. - B. Santra,
"Density-functional theory exchange-correlation functionals for hydrogen bonds in water". TU Berlin, 2010.
Reprint download: pdf <-- pub end -->! - X.-R. Shi, J. Wang, and K. Hermann,
"Theoretical cluster studies on the catalytic sulfidation of MoO3". J. Phys. Chem. C 114, 6791-6801 (2010).
Reprint download: pdf - X.-R. Shi, J. Wang, and K. Hermann,
"CO and NO adsorption and dissociation at the B-Mo2C(0001) surface: A density functional theory study". J. Phys. Chem. C 114,13630-13641 (2010).
Reprint download: pdf - X.-R. Shi, R.Q. Zhang, C. Minot, K. Hermann, M.A. Van Hove, W. Wang, and N. Lin,
"Complex molecules on a flat metal surface: Large distortions induced by chemisorption can make physisorption energetically more favorable". J. Phys. Chem. Lett. 1,2974-2979 (2010).
Reprint download: pdf - A. Tkatchenko, L. Romaner, O.T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler,
"Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces". MRS Bulletin 35, 435-442 (2010).
Reprint download: pdf - M.A. Van Hove, K. Hermann, P.R. Watson, D.P. Woodruff, S.Y. Tong, R.D. Diehl, K. Heinz, C. Minot, and H. Tochihara,
"A standard format for reporting atomic positions: Further needs and options". Surf. Sci. 604, 1544–1547 (2010).
Reprint download: pdf - F.D. Vila, D.A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S.G. Louie, and J.J. Rehr,
"Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids". J. Chem. Phys. 133, 034111 (2010).
Reprint download: pdf - O.A. von Lilienfeld and A. Tkatchenko,
"Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids" (11 pages). J. Chem. Phys. 132, 234109 (2010).
Reprint download: pdf - A. Willand, M. Gramzow, S.A. Ghasemi, L. Genovese, T. Deutsch, K. Reuter, and S. Goedecker,
"Structural metastability of endohedral silicon fullerenes" (4 pages). Phys. Rev. B 81, 201405(R) (2010).
Reprint download: pdf - H. Wu, A. Stroppa, S. Sakong, S. Picozzi, M. Scheffler, and P. Kratzer,
"Magnetism in C or N-doped MgO and ZnO: A density-functional study of impurity pairs" (4 pages). Phys. Rev. Lett. 105, 267203 (2010).
Reprint download: pdf - Q. Yan, P. Rinke, M. Scheffler, and C.G. Van de Walle,
"Role of strain in polarization switching in semipolar InGaN/GaN quantum wells" (3 pages). Appl. Phys. Lett. 97, 181102 (2010).
Reprint download: pdf - M. Yoon and D. Tománek,
"Equilibrium structure of ferrofluid aggregates" (6 pages). J. Phys.: Condens. Matter 22, 455105 (2010).
Reprint download: pdf
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