Zeitschriftenartikel (286)
2016
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Reuter, K.: Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis. Catalysis Letters 146 (3), 541–563 (2016).
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, , , und 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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, , , , und 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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, , , M. Greiner, A. Knop-Gericke, R. Schlögl, und : 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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Ropo, M., V. Blum und 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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Ropo, M., M. Schneider, C. Baldauf und 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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Ruiz Lopez, V.G., W. Liu und 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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Sarkar, A., H. Flechsig und A.S. Mikhailov: Towards synthetic molecular motors: a model elastic-network study. New Journal of Physics 18 (4), 043006 (2016).
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Saywell, A., , J. Mielke, T. Kumagai, M. Wolf, , , und L. Grill: Light-Induced Translation of Motorized Molecules on a Surface. ACS Nano 10 (12), 10945–10952 (2016).
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, , , , , K. Reuter und : Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters 7 (11), 2080–2084 (2016).
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Schewe, H.C., D. Zhang, G. Meijer, , , , und 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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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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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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, K. Reuter und : 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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Schumann, J., A. Tarasov, N. Thomas, R. Schlögl und 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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Schwach, P., M. Eichelbaum, R. Schlögl, und : 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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Schwarz, H., und : 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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Seifert, J. und : 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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Seifert, T., , , , L. Braun, , , , , , , , , , , , , M. Wolf, , und T. Kampfrath: Efficient metallic spintronic emitters of ultrabroadband terahertz radiation. Nature Photonics 10 (7), 483–488 (2016).
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Seo, J., W. Hoffmann, S. Warnke, , K. Pagel und 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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Seo, J., W. Hoffmann, S. Warnke, , K. Pagel und 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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Seo, J., , S. Warnke, S. Gewinner, W. Schöllkopf und 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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Seo, J., S. Warnke, S. Gewinner, W. Schöllkopf, , K. Pagel und 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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Sharma, K. und 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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Song, X. und : Surface and Bulk Thermal Dehydroxylation of FeOOH Polymorphs. The Journal of Physical Chemistry A 120 (31), 6249–6257 (2016).
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Song, X., M.R. Fagiani, S. Gewinner, W. Schöllkopf, , , und : 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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Song, X., E. Primorac, H. Kuhlenbeck und 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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Song, X., E. Primorac, H. Kuhlenbeck und 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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, , M.R. Fagiani, , und K.R. Asmis: Infrared Photodissociation Spectroscopy of C4N−, C6N− and C8N−. ChemPhysChem 17 (22), 3783–3789 (2016).
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, K. Reuter und : 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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, , , K. Reuter und : Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics 114 (15), 151101 (2016).
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, , J. Kröhnert, K. Skorupska, B. Johnson, , und : 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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, C. Baldauf, J. Hofmann, und 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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, K. Pagel, , und : GlycoMob: an ion mobility-mass spectrometry collision cross section database for glycomics. Glycoconjugate Journal 33 (3), 399–404 (2016).
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Stuckenholz, S., C. Büchner, H. Ronneburg, G. Thielsch, M. Heyde und 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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, , K. Broch, , , , , , , , , und : Efficient singlet exciton fission in pentacene prepared from a soluble precursor. APL Materials 4 (11), 116112 (2016).
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Temnov, V., I. Razdolski, , , , A. Melnikov und : Towards the nonlinear acousto-magneto-plasmonics. Journal of Optics 18 (9), 093002 (2016).
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Tissot, H., L. Li, S.K. Shaikhutdinov und 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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Tong, Y., , M. Wolf und 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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Tong, Y., T. Kampfrath und 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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, M. Härtelt, , S. Gewinner, W. Schöllkopf, und : 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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, D. Teschner, und : 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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, B. Davaasuren, M. Scherzer, S. Cap, , , R. Schlögl und 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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Velasco Vélez, J., V. Pfeifer, M. Hävecker, , , , G. Algara-Siller, E. Stotz, , D. Teschner, P. Kube, , , R. Schlögl und 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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, , , und 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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, , , , , M.G. Willinger und : Assessing Segregation Effects on Multiferroic Properties of Antiferromagnetic-Weak Ferromagnetic Coupled Systems by Analytical HRTEM. Microscopy and Microanalysis 22 (S4), 58–59 (2016).