Publications
Publications of the NOMAD Laboratory
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2013
Articles
- P. Agrawal, A. Tkatchenko, and L. Kronik,
Pair-wise and many-body dispersive interactions coupled to an optimally-tuned range-separated hybrid functional. J. Chem. Theory Comp. 9, 3473-3478 (2013).
Reprint download: pdf DOI: 10.1021/ct400446t. - V. Atalla, M. Yoon, F. Caruso, P. Rinke, and M. Scheffler,
Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach. Phys. Rev. B 88, 165122 (2013).
Reprint download: pdf - V. Atalla,
Density-functional theory and beyond for organic electronic materials. TU Berlin, 2013.
Reprint download: pdf - C. Bürker, N. Ferri, A. Tkatchenko, A. Gerlach, J. Niederhausen, T. Hosokai, S. Duhm, J. Zegenhagen, N. Koch, and F. Schreiber,
Exploring the Bonding of Large Hydrocarbons on Noble Metals: Diindoperylene on Cu(111), Ag(111), and Au(111). Phys. Rev. B 87, 165443 (2013).
Reprint download: pdf - C. Baldauf, K. Pagel, S. Warnke, G. von Helden, B. Koksch, V. Blum, and M. Scheffler,
How Cations Change Peptide Structure. Accepted to Chem. - A European J. (May 15, 2013).
Preprint download: pdf, Supplementary material: pdfDOI: 10.1002/chem.201204554. - S. Bhattacharya, S. Levchenko, L.M. Ghiringhelli, and M. Scheffler,
Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMOx. Phys. Rev. Lett. 111, 135501 (2013).
Reprint download: pdf, Supplementary material: pdf - A.M. Bradshaw, B. Reuter, and T. Hamacher,
The Potential Scarcity of Rare Elements for the Energiewende. Green 3, 93 (2013).
Preprint download: pdf - A.M. Bradshaw and T. Hamacher,
Nuclear Fusion and the Helium Supply Problem. Fusion Engineering Design 88, 2694-2697 (2013).
Preprint download: pdf - F. Caruso, D.R. Rohr, M. Hellgren, X. Ren, P. Rinke, A. Rubio, and M. Scheffler
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory. Phys. Rev. Lett. 110, 146403 (2013).
Reprint download: pdf, Supplementary material: pdf - F. Caruso, P. Rinke, X. Ren, A. Rubio, and M. Scheffler,
Self-consistent GW: an all-electron implementation with localized basis functions. Phys. Rev. B 88, 075105 (2013).
Reprint download: pdf - F. Caruso,
Self-consistent GW approach for the unified description of ground and excited states of finite systems. FU Berlin, 2013.
Reprint download: pdf - M. Casadei,
Density-Functional Theory for ∫-Electron Systems: The α-γ Phase Transition in Cerium. FU Berlin, 2013.
Reprint download: pdf - Y. Cho, S.K. Min, J. Yun, W.Y. Kim, A. Tkatchenko, and K.S. Kim,
Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. J. Chem. Theory Comput. 9, 2090-2096 (2013).
Reprint download: pdf - L. Delle Site, L.M. Ghiringhelli, and D.M. Ceperley
Electronic Energy Functionals: Levy-Lieb Principle within the Ground State Path Integral Quantum Monte Carlo. Int. J. Quant. Chem. 113, 155-160 (2013).
Reprint download: pdf. - R.A. DiStasio, Jr., V.V. Gobre, and A. Tkatchenko,
Many-Body van der Waals Interactions in Biology, Chemistry, and Physics. Published as "Psi-k Highlight of December 2012".
Preprint download: pdf - D.A. Egger, V.G. Ruiz López, W.A. Saidi, T. Bucko, A. Tkatchenko, and E. Zojer,
Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures. J. Phys. Chem. C. 117, 3055-3061 (2013).
Reprint download: pdf - I. Franco and H. Appel,
Reduced purities as measures of decoherence in many-electron systems.J. Chem. Phys. 139, 094109 (2013).
Reprint download: pdf - I. Franco, A. Rubio, and P. Brumer,
Long-lived oscillatory incoherent electron dynamics in molecules: trans-polyacetylene oligomers. New J. Phys. 15, 043004 (2013).
Reprint download: pdf - J.I. Fuks, P. Elliott, A. Rubio, and N.T. Maitra,
Fundamentals of Time-Resolved Charge-Transfer in Time-Dependent Density Functional Theory. J. Phys. Chem. Lett. 4, 735-739 (2013).
Reprint download: pdf - W. Gao and A. Tkatchenko,
Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors. Phys. Rev. Lett. 111, 045501 (2013).
Reprint download: pdf - L.M. Ghiringhelli, P. Gruene, J.T. Lyon, D.M. Rayner, G. Meijer, A. Fielicke, and M. Scheffler,
Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes. New J. Phys. 15, 083003 (2013).
Reprint download: pdf - V.V. Gobre and A. Tkatchenko,
Scaling Laws for van der Waals Interactions in Nanostructured Materials. Nature Communications 4, 2341 (2013).
Reprint download: pdf DOI: 10.1038/ncomms3341 - T. Hamacher, M. Huber, J. Dorfner, K. Schaber, and A.M. Bradshaw,
Nuclear Fusion and Renewable Energy Forms: Are they Compatible? Fusion Engineering Design 88, 657-660 (2013).
Preprint download: pdf - K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko, and K.-R. Müller,
Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. J. Chem. Theory Comput.9, 3404-3419 (2013).
Reprint download: pdf DOI: 10.1021/ct400195d. - N. Heine, M.R. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum, and K.R. Asmis,
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. J. Am. Chem. Soc. 135, 8266−8273 (2013).
Preprint download: pdf, Supplementary material: pdf - O.T. Hofmann, J.C. Deinert, Y. Xu, P. Rinke, J. Stähler, M. Wolf, and M. Scheffler,
Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(10-10) . J. Chem. Phys. 139, 174701 (2013).
Reprint download: pdf - O.T. Hofmann, V. Atalla, N. Moll, P. Rinke, and M. Scheffler,
Interface dipoles of organic molecules on Ag(111) in hybrid density-funktional theory. New J. Phys. 15, 123028 (2013).
Reprint download: pdf. DOI: 10.1088/1367-2630/15/12/123028/article - T. Kendelewicz, S. Kaya, J.T. Newberg, H. Bluhm, N. Mulakaluri, W. Moritz, M. Scheffler, A. Nilsson, R. Pentcheva, and G.E. Brown, Jr.,
X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with Fe3O4(001)Surface at Near-Ambient Conditions. J. Phys. Chem. C 117, 2719 (2013).
Reprint download: pdf - E. Kioupakis, P. Rinke, A. Janotti, Q. Yan, and C.G. Van de Walle,
Energy Conversion: Solid-State Lighting. In Computational Approaches to Energy Materials (eds A. Walsh, A. A. Sokol and C. R. A. Catlow). John Wiley & Sons Ltd, Oxford, UK (2013).
Reprint download: pdf. DOI: 110.1002/9781118551462.ch8. - W. Liu, S.N. Filimonov, J. Carrasco, and A. Tkatchenko,
Molecular Switches from Benzene Derivatives Adsorbed on Metal Surfaces. Nat. Commun. 4, 2569 (2013).
Reprint download: pdf. - W. Liu, V.G. Ruiz, G.-X. Zhang, B. Santra, X. Ren, M. Scheffler, and A. Tkatchenko,
Structure and energetics of benzene adsorbed on transition-metal surfaces: Density-functional theory with van der Waals interactions including collective substrate response. New J. Phys. 15, 053043 (2013).
Reprint download: pdf - N. Marom, R.A. DiStasio Jr., V. Atalla, S. Levchenko, A.M. Reilly, J.R. Chelikowsky, L. Leiserowitz, and A. Tkatchenko,
Many-Body Dispersion Interactions in Molecular Crystal Polymorphism. Angew. Chem. Int. Ed. 52, 6629-6632 (2013).
Reprint download: pdf. DOI: 10.1002/anie.201301938. - G. Mercurio, R.J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, and F.S. Tautz.
Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111). Phys. Rev. B 88, 035421 (2013).
Reprint download: pdf. DOI: 10.1103/PhysRevB.88.035421. - N. Moll, Y. Xu, O.T. Hofmann, and P. Rinke,
Stabilization of Semiconductor Surfaces through Bulk Dopants. New. J.Phys. 15, 083009 (2013).
Reprint download: pdf - G. Montavon, M. Rupp, V. Gobre, A. Vazquez-Mayagoitia, K. Hansen, A. Tkatchenko, K.-R. Müller, and O.A. von Lilienfeld,
Machine Learning of Molecular Electronic Properties in Chemical Compound Space. New J. Phys. 15, 095003 (2013).
Reprint download: pdf - L. Nemec, V. Blum, P. Rinke, and M. Scheffler,
Thermodynamic Equilibrium Conditions of Graphene Films on SiC. Phys. Rev. Lett. 111, 065502 (2013).
Reprint download: pdf, Supplementary material: pdf.DOI:10.1103/PhysRevLett.111.065502. - A.M. Reilly and A. Tkatchenko,
Seamless and Accurate Modeling of Organic Molecular Materials. J. Phys. Chem. Lett. 4, 1028-1033 (2013).
Reprint download: pdf, Supplementary material: pdf. DOI: 10.1021/jz400226x. - A.M. Reilly and A. Tkatchenko,
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals. J. Chem. Phys. 139, 024705 (2013).
Reprint download: pdf. DOI: 10.1063/1.4812819. - X. Ren, P. Rinke, G.E. Scuseria, and M. Scheffler,
Renormalized Second-order Perturbation Theory for The Electron Correlation Energy: Concept, Implementation, and Benchmarks. Phys. Rev. B 88, 035120 (2013).
Reprint download: pdf. DOI: 10.1103/PhysRevB.88.035120. - N.A. Richter, S. Sicolo, S.V. Levchenko, J. Sauer, and M. Scheffler,
Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100). Phys. Rev. Lett. 111, 045502 (2013).
Reprint download: pdf, Supplementary material: pdf - N. Richter,
Charged point defects in oxides – A case study of MgO bulk and surface F centers. TU Berlin, 2013.
Reprint download: pdf - M. Rossi, M. Scheffler, and V. Blum,
Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. J. Phys. Chem. B 117 (18), 5574-5584 (2013).
Reprint download: pdf, DOI: 10.1021/jp402087e. - M. Rossi, A. Tkatchenko, S.B. Rempe, and S. Varma,
Role of methyl-induced polarization in ion binding. Proc. Natl. Acad. Sci. USA 110, 32, 12978-12983 (2013).
Reprint download: pdf, Supplementary material pdf, DOI: 10.1073/pnas.1302757110. - C.A. Rozzi, S.M. Falke, N. Spallanzani, A. Rubio, E. Molinari, D. Brida, M. Maiuri, G. Cerullo, H. Schramm, J. Christoffers, and C. Lienau,
Quantum Coherence Controls the Charge Separation in a Prototypical Artificial Light-Harvesting System. Nat. Commun. 4, 1602 (2013).
Reprint download: pdf - B. Santra, J. Klimes, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler,
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures. J. Chem. Phys. 139, 154702 (2013).
Reprint download: pdf - B. Schatschneider, J.-J. Liang, A.M. Reilly, N. Marom, G.-X. Zhang, and A. Tkatchenko,
Electrodynamic Response and Stability of Molecular Crystals. Phys. Rev. B 87, 060104(R) (2013).
Reprint download: pdf - B. Schatschneider, S. Monaco, A. Tkatchenko, and J.J. Liang,
Understanding the Structure and Electronic Properties of Molecular Crystals under Pressure: Application of Dispersion Corrected DFT to Oligoacenes. J. Phys. Chem. A 117, 8323-8331 (2013).
Reprint download: pdf, DOI: 10.1021/jp406573n. - A. Schleife, P. Rinke, and F. Bechstedt, and C.G. Van de Walle,
Enhanced Optical Absorption Due to Symmetry Breaking in TiO2(1−x) S2x Alloys. J. Phys. Chem. C 117, 4189-4193 (2013).
Reprint download: pdf - R. Schlesinger, Y. Xu, O.T. Hofmann, S. Winkler, J. Frisch, J. Niederhausen, A. Volmer, S. Blumstengel, F. Henneberger, P. Rinke, M. Scheffler, and N. Koch,
Controlling the work function of ZnO and the energy-level alignment at the interface to organic semiconductors with a molecular electron acceptor. Phys. Rev. B 87, 155311 (2013).
Reprint download: pdf - B. Schuler, W. Liu, A. Tkatchenko, N. Moll, G. Meyer, A. Mistry, D. Fox, and L. Gross,
Adsorption geometry determination of single molecules by atomic force microscopy. Phys. Rev. Lett. 111, 106103 (2013).
Preprint download: pdf, Supplementary material pdf. - T. Schumann, M. Dubslaff, M.H. Oliveira Jr, M. Hanke, F. Fromm, T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M. J Lopes, and H. Riechert,
Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy. New J. Phys. 15, 123034 (2013).
Reprint download: pdf - J. Stähler, O.T. Hofmann, P. Rinke, S. Blumstengel, F. Henneberger, Y. Li, T.F. Heinz,
Raman study of 2,7-bis(biphenyl-4-yl-)20\'70\'-ditertbutyl-9, 9\'-spirobifluorene adsorbed on oxide surfaces. Chem. Phys. Lett. 584, 74-78 (2013).
Reprint download: pdf - A. Tkatchenko, A. Ambrosetti, and R.A. DiStasio Jr.,
Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem. J. Chem. Phys. 138, 074106 (2013).
Reprint download: pdf - Y. Xu, O.T. Hofmann, R. Schlesinger, S. Winkler, J. Frisch, J. Niederhausen, A. Vollmer, S. Blumstengel, F. Henneberger, N. Koch, P. Rinke, and M. Scheffler,
Space Charge Transfer in Hybrid Inorganic-Organic Systems. Phys. Rev. Lett. 111, 226802 (2013).
Reprint download: pdf, Supplementary material: pdf - J. Yu, M. Scheffler, and H. Metiu,
Oxidative Dehydrogenation of Methane by Isolated Vanadium Oxide Clusters Supported on Au (111) and Ag (111) Surfaces. J. Phys. Chem. C 117, 18475-18483 (2013).
Reprint download: pdf - I.Y. Zhang, X. Ren, P. Rinke, V. Blum, and M. Scheffler,
Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New J. Phys. 15, 123033 (2013).
Reprint download: pdf
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