Publications

Journal Article

Ringe, S., H. Oberhofer, C. Hille, S. Matera and K. Reuter: Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. Journal of Chemical Theory and Computation 12 (8), 4052–4066 (2016).

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Journal Article

Rittmeyer, S.P., D.J. Ward, P. Gütlein, J. Ellis, W. Allison and K. Reuter: Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. Physical Review Letters 117 (19), 196001 (2016).

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Journal Article

Roiaz, M., E. Monachino, C. Dri, M. Greiner, A. Knop-Gericke, R. Schlögl, G. Comelli and E. Vesselli: Reverse Water-Gas Shift or Sabatier Methanation on Ni(110)? Stable Surface Species at Near-Ambient Pressure. Journal of the American Chemical Society 138 (12), 4146–4154 (2016).

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Journal Article

Ropo, M., 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. Scientific Reports 6, 35772 (2016).

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Journal Article

Ropo, M., M. Schneider, C. Baldauf and V. Blum: First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific Data 3, 160009 (2016).

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Journal Article

Ruiz Lopez, V.G., 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. Physical Review B 93 (3), 035118 (2016).

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Journal Article

Sarkar, A., H. Flechsig and A.S. Mikhailov: Towards synthetic molecular motors: a model elastic-network study. New Journal of Physics 18 (4), 043006 (2016).

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Journal Article

Saywell, A., A. Bakker, J. Mielke, T. Kumagai, M. Wolf, V. García-López, P.-T. Chiang, J.M. Tour and L. Grill: Light-Induced Translation of Motorized Molecules on a Surface. ACS Nano 10 (12), 10945–10952 (2016).

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Journal Article

Scheffler, M. and D. Hoffmann: Obituary: Walter Kohn (1923–2016). Nature Materials 15 (7), 704–704 (2016).

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Journal Article

Scheffler, M. and D. Hoffmann: Zum Gedenken an Walter Kohn. Physik Journal 15 (7), 58–58 (2016).

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Journal Article

Scheil, K., T.G. Gopakumar, J. Bahrenburg, F. Temps, R.J. Maurer, K. Reuter and and R. Berndt: Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters 7 (11), 2080–2084 (2016).

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Journal Article

Schewe, H.C., D. Zhang, G. Meijer, R.W. Field, B.G. Sartakov, G.C. Groenenboom, A. van der Avoird and N. Vanhaecke: Stark Interference of Electric and Magnetic Dipole Transitions in the A - X Band of OH. Physical Review Letters 116 (15), 153001 (2016).

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Journal Article

Schlögl, R.: Sustainable Energy Systems: The Strategic Role of Chemical Energy Conversion. Topics in Catalysis 59 (8-9), 772–786 (2016).

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Journal Article

Schlögl, R.: Selective Oxidation: From a Still Immature Technology to the Roots of Catalysis Science. Topics in Catalysis 59 (17), 1461–1476 (2016).

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Journal Article

Schober, C., K. Reuter and H. Oberhofer: Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics 144 (5), 054103 (2016).

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Journal Article

Schumann, J., A. Tarasov, N. Thomas, R. Schlögl and M. Behrens: Cu,Zn-based catalysts for methanol synthesis: On the effect of calcination conditions and the part of residual carbonates. Applied Catalysis A 516, 117–126 (2016).

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Journal Article

Schwach, P., M. Eichelbaum, R. Schlögl, T. Risse and K.-P. Dinse: Evidence for Exchange Coupled Electrons and Holes in MgO after Oxidative Activation of CH₄: A Multifrequency Transient Nutation EPR Study. The Journal of Physical Chemistry C 120 (7), 3781–3790 (2016).

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Journal Article

Schwarz, H., Y. Dong and R. Horn: Catalytic Methane Combustion on a Pt Gauze: Laser-Induced Fluorescence Spectroscopy, Species Profiles, and Simulations. Chemical Engineering and Technology 39 (11), 2011–2019 (2016).

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Journal Article

Schwarz, K., L.J. Sham, A.E. Mattsson and M. Scheffler: Obituary for Walter Kohn (1923–2016). Computation 4 (4), 40 (2016).

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Journal Article

Seifert, J. and H. Winter: Quantitative structure determination using grazing scattering of fast atoms: Oxygen-induced missing-row reconstruction of Mo(112). Physical Review B 93 (20), 205417 (2016).

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Journal Article

Seifert, T., S. Jaiswal, U. Martens, J. Hannegan, L. Braun, P. Maldonado, F. Freimuth, A. Kronenberg, J. Henrizi, I. Radu, E. Beaurepaire, Y. Mokrousov, P.M. Oppeneer, M. Jourdan, G. Jakob, D. Turchinovich, L.M. Hayden, M. Wolf, M. Münzenberg, M. Kläui and T. Kampfrath: Efficient metallic spintronic emitters of ultrabroadband terahertz radiation. Nature Photonics 10 (7), 483–488 (2016).

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Journal Article

Seo, J., W. Hoffmann, S. Warnke, M.T. Bowers, K. Pagel and G.von Helden: Retention of Native Protein Structures in the Absence of Solvent: A Coupled Ion Mobility and Spectroscopic Study. Angewandte Chemie International Edition 55 (45), 14173–14176 (2016).

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Journal Article

Seo, J., W. Hoffmann, S. Warnke, M.T. Bowers, K. Pagel and G.von Helden: Die Erhaltung nativer Proteinstrukturen unter Ausschluss von Lösungsmittel: eine Untersuchung mit Hilfe der Kombination von Ionenmobilität mit Spektroskopie. Angewandte Chemie 128 (45), 14380–14384 (2016).

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Journal Article

Seo, J., J. Jang, S. Warnke, S. Gewinner, W. Schöllkopf and G.von Helden: Stacking Geometries of Early Protoporphyrin IX Aggregates Revealed by Gas-Phase Infrared Spectroscopy. Journal of the American Chemical Society 138 (50), 16315–16321 (2016).

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Journal Article

Seo, J., S. Warnke, S. Gewinner, W. Schöllkopf, M.T. Bowers, K. Pagel and G.von Helden: The impact of environment and resonance effects on the site of protonation of aminobenzoic acid derivatives. Physical Chemistry Chemical Physics 18 (36), 25474–25482 (2016).

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Journal Article

Sharma, K. and B. Friedrich: Pair-eigenstates and mutual alignment of coupled molecular rotors in a magnetic field. Physical Chemistry Chemical Physics 18 (19), 13467–13477 (2016).

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Journal Article

Song, X. and J.-F. Boily: Surface and Bulk Thermal Dehydroxylation of FeOOH Polymorphs. The Journal of Physical Chemistry A 120 (31), 6249–6257 (2016).

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Journal Article

Song, X., M.R. Fagiani, S. Gewinner, W. Schöllkopf, K.R. Asmis, F.A. Bischoff, F. Berger and J. Sauer: Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations. The Journal of Chemical Physics 144 (24), 244305 (2016).

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Journal Article

Song, X., E. Primorac, H. Kuhlenbeck and H.-J. Freund: Decoupling a Thin Well-Ordered TiO₂(110) Layer from a TiO₂(110) Substrate with a Ti+Ta Mixed Oxide Interlayer. The Journal of Physical Chemistry C 120 (15), 8185–8190 (2016).

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Journal Article

Song, X., E. Primorac, H. Kuhlenbeck and H.-J. Freund: Effect of vanadium admixing on the surface structure of TiO₂(110) under non-oxidizing conditions. Surface Science 653, 181–186 (2016).

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Journal Article

Stanca‐Kaposta, E.C., F. Schwaneberg, M.R. Fagiani, M. Lalanne, L. Wöste and K.R. Asmis: Infrared Photodissociation Spectroscopy of C₄N⁻, C₆N⁻ and C₈N⁻. ChemPhysChem 17 (22), 3783–3789 (2016).

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Journal Article

Stecher, T., K. Reuter and H. Oberhofer: First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO₂(110). Physical Review Letters 117 (27), 276001 (2016).

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Journal Article

Stöhr, M., G.S. Michelitsch, J.C. Tully, K. Reuter and R.J. Maurer: Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics 114 (15), 151101 (2016).

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Journal Article

Strempel, V.E., D. Löffler, J. Kröhnert, K. Skorupska, B. Johnson, R.N. d’Alnoncourt, M. Driess and F. Rosowski: Enhancing of catalytic properties of vanadia via surface doping with phosphorus using atomic layer deposition. Journal of Vacuum Science and Technology A 34 (1), 01A135 (2016).

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Journal Article

Struwe, W.B., C. Baldauf, J. Hofmann, P.M. Rudd and K. Pagel: Ion mobility separation of deprotonated oligosaccharide isomers – evidence for gas-phase charge migration. Chemical Communications 52 (83), 12353–12356 (2016).

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Journal Article

Struwe, W.B., K. Pagel, J.L.P. Benesch, D.J. Harvey and M.P. Campbell: GlycoMob: an ion mobility-mass spectrometry collision cross section database for glycomics. Glycoconjugate Journal 33 (3), 399–404 (2016).

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Journal Article

Stuckenholz, S., C. Büchner, H. Ronneburg, G. Thielsch, M. Heyde and H.-J. Freund: Apparatus for Low Temperature Thermal Desorption Spectroscopy of Portable Samples. Review of Scientific Instruments 87 (4), 045103 (2016).

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Journal Article

Su, D.S. and R. Schlögl: Chemistry of Energy Conversion and Storage. ChemSusChem 9 (4), 316–317 (2016).

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Journal Article

Tabachnyk, M., A.H. Karani, K. Broch, L.M. Pazos-Outón, J. Xiao, T.C. Jellicoe, J. Novák, D. Harkin, A.J. Pearson, A. Rao, N.C. Greenham, M.L. Böhm and R.H. Friend: Efficient singlet exciton fission in pentacene prepared from a soluble precursor. APL Materials 4 (11), 116112 (2016).

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Journal Article

Temnov, V., I. Razdolski, T. Pezeril, D. Makarov, D. Seletskiy, A. Melnikov and K.A. Nelson: Towards the nonlinear acousto-magneto-plasmonics. Journal of Optics 18 (9), 093002 (2016).

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Journal Article

Tissot, H., L. Li, S.K. Shaikhutdinov and H.-J. Freund: Preparation and structure of Fe-containing aluminosilicate thin films. Physical Chemistry Chemical Physics 18 (36), 25027–25035 (2016).

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Journal Article

Tong, Y., K. Cai, M. Wolf and R.K. Campen: Probing the electrooxidation of weakly adsorbed formic acid on Pt(1 0 0). Catalysis Today 260, 66–71 (2016).

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Journal Article

Tong, Y., T. Kampfrath and R.K. Campen: Experimentally probing the libration of interfacial water: the rotational potential of water is stiffer at the air/water interface than in bulk liquid. Physical Chemistry Chemical Physics 18 (27), 18424–18430 (2016).

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Journal Article

Truong, N.X., M. Härtelt, B.K.A. Jaeger, S. Gewinner, W. Schöllkopf, A. Fielicke and O. Dopfer: Characterization of neutral boron-silicon clusters using infrared spectroscopy: The case of Si₆B. International Journal of Mass Spectrometry 395, 1–6 (2016).

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Journal Article

Turczyniak, S., D. Teschner, A. Machocki and S. Zafeiratos: Effect of the surface state on the catalytic performance of a Co/CeO ₂ ethanol steam-reforming catalyst. Journal of Catalysis 340, 321–330 (2016).

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Journal Article

Velasco Velez, J., B. Davaasuren, M. Scherzer, S. Cap, M.G. Willinger, J.-H. Guo, R. Schlögl and A. Knop-Gericke: Exploring the incorporation of nitrogen in titanium and its influence on the electrochemical corrosion resistance in acidic media. Surface Science 650, 272–278 (2016).

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supplementary-material

Journal Article

Velasco Vélez, J., V. Pfeifer, M. Hävecker, R. Wang, A. Centeno, A. Zurutuza, G. Algara-Siller, E. Stotz, K. Skorupska, D. Teschner, P. Kube, P. Braeuninger-Weimer, S. Hofmann, R. Schlögl and A. Knop-Gericke: Atmospheric pressure X-ray photoelectron spectroscopy apparatus: Bridging the pressure gap. Review of Scientific Instruments 87 (5), 053121 (2016).

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supplementary-material

Journal Article

Verbiest, G.J., C. Stampfer, S.E. Huber, M. Andersen and K. Reuter: Interplay between nanometer-scale strain variations and externally applied strain in graphene. Physical Review B 93 (19), 195438 (2016).

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Journal Article

Vieira, J.M., A. Baghizadeh, J.S. Amaral, J.N. Gonçalves, B.A. Almeida, M.G. Willinger and V.S. Amaral: Assessing Segregation Effects on Multiferroic Properties of Antiferromagnetic-Weak Ferromagnetic Coupled Systems by Analytical HRTEM. Microscopy and Microanalysis 22 (S4), 58–59 (2016).

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