Publications

Journal Article

Schulz, K., R. Schmack, H. Klemm, A. Kabelitz, T. Schmidt, F. Emmerling and R. Kraehnert: Mechanism and Kinetics of Hematite Crystallization in Air: Linking Bulk and Surface Models via Mesoporous Films with Defined Nanostructure. Chemistry of Materials 29 (4), 1724–1734 (2017).

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Schumann, J., J. Kröhnert, E. Frei, R. Schlögl and A. Trunschke: IR-Spectroscopic Study on the Interface of Cu-Based Methanol Synthesis Catalysts: Evidence for the Formation of a ZnO Overlayer. Topics in Catalysis 60 (19-20), 1735–1743 (2017).

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Journal Article

Schütt, K.T., F. Arbabzadah, S. Chmiela, K.R. Müller and A. Tkatchenko: Quantum-chemical insights from deep tensor neural networks. Nature Communications 8, 13890 (2017).

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Journal Article

Seidel, R., K. Kraffert, A. Kabelitz, M.N. Pohl, R. Kraehnert, F. Emmerling and B. Winter: Detection of the electronic structure of iron-(III)-oxo oligomers forming in aqueous solutions. Physical Chemistry Chemical Physics 19 (48), 32226–32234 (2017).

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Seidel, R., M.N. Pohl, H. Ali, B. Winter and E. Aziz: Advances in liquid phase soft-x-ray photoemission spectroscopy: A new experimental setup at BESSY II. Review of Scientific Instruments 88 (7), 073107 (2017).

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Journal Article

Seifert, T., S. Jaiswal, M. Sajadi, G. Jakob, S. Winnerl, M. Wolf, M. Kläui and T. Kampfrath: Ultrabroadband single-cycle terahertz pulses with peak fields of 300 kV cm^-1 from a metallic spintronic emitter. Applied Physics Letters 110 (25), 252402 (2017).

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supplementary-material

Journal Article

Seifert, T., U. Martens, S. Günther, M.A.W. Schoen, F. Radu, X.Z. Chen, I. Lucas, R. Ramos, M.H. Aguirre, P.A. Algarabel, A. Anadón, H. Körner, J. Walowski, C. Back, M.R. Ibarra, L. Morellón, E. Saitoh, M. Wolf, C. Song, K. Uchida, M. Münzenberg, I. Radu and T. Kampfrath: Terahertz Spin Currents and Inverse Spin Hall Effect in Thin-Film Heterostructures Containing Complex Magnetic Compounds. SPIN 7 (3), 1740010 (2017).

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Journal Article

Seo, J., W. Hoffmann, S. Warnke, X. Huang, S. Gewinner, W. Schöllkopf, M.T. Bowers, G.von Helden and K. Pagel: An infrared spectroscopy approach to follow β-sheet formation in peptide amyloid assemblies. Nature Chemistry 9 (1), 39–44 (2017).

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Journal Article

Seo, J., S. Warnke, K. Pagel, M.T. Bowers and G.von Helden: Infrared spectrum and structure of the homochiral serine octamer-dichloride complex. Nature Chemistry 9, 1263–1268 (2017).

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supplementary-material

Journal Article

Seshaditya, A., L.M. Ghiringhelli and L. Delle Site: Levy-Lieb-Based Monte Carlo Study of the Dimensionality Behaviour of the Electronic Kinetic Functional. Computation 5 (2), 30 (2017).

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Journal Article

Shang, H., C. Carbogno, P. Rinke and M. Scheffler: Lattice dynamics calculations based on density-functional perturbation theory in real space. Computer Physics Communications 215, 26–46 (2017).

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pre-print

Journal Article

Shtukenberg, A.G., Q. Zhu, D.J. Carter, L. Vogt, J. Hoja, E. Schneider, H. Song, B. Pokroy, I. Polishchuk, A. Tkatchenko, A.R. Oganov, A.L. Rohl, M.E. Tuckerman and B. Kahr: Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science 8 (7), 4926–4940 (2017).

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Journal Article

Simoes Brambila, D., A.G. Harvey, K. Houfek, Z. Mašín and O. Smirnova: Role of electronic correlations in photoionization of NO₂ in the vicinity of the ²A₁/²B₂ conical intersection. Physical Chemistry Chemical Physics 19 (30), 19673–19682 (2017).

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Journal Article

Simon, U., S. Alarcón Villaseca, H. Shang, S.V. Levchenko, S. Arndt, J.D. Epping, O. Görke, M. Scheffler, R. Schomäcker, J.van Tol, A. Ozarowski and K.-P. Dinse: Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling. ChemCatChem 9 (18), 3597–3610 (2017).

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Journal Article

Sinstein, M., C. Scheurer, S. Matera, V. Blum, K. Reuter and H. Oberhofer: Efficient Implicit Solvation Method for Full Potential DFT. Journal of Chemical Theory and Computation 13 (11), 5582–5603 (2017).

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Journal Article

Solis, B.H., Y. Cui, X. Weng, J. Seifert, S. Schauermann, J. Sauer, S.K. Shaikhutdinov and H.-J. Freund: Initial stages of CO₂ adsorption on CaO: a combined experimental and computational study. Physical Chemistry Chemical Physics 19 (6), 4231–4242 (2017).

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Solis, B.H., J. Sauer, S.K. Shaikhutdinov and H.-J. Freund: Oxygen Scrambling of CO₂ Adsorbed on CaO(001). The Journal of Physical Chemistry C 121, 18625–18634 (2017).

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Song, X., M.R. Fagiani, S. Debnath, M. Gao, S. Maeda, T. Taketsugu, S. Gewinner, W. Schöllkopf, K.R. Asmis and A. Lyalin: Excess charge driven dissociative hydrogen adsorption on Ti₂O₄⁻. Physical Chemistry Chemical Physics 19 (17), 23154–23161 (2017).

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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 Vibrational Spectroscopy of the Aluminum Oxide Anions (Al₂O₃)_1-6AlO₂^-. ChemPhysChem 18 (8), 868–872 (2017).

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Song, X., M.R. Fagiani, S. Gewinner, W. Schöllkopf, K.R. Asmis, F.A. Bischoff, F. Berger and J. Sauer: Inside Cover: Gas-Phase Vibrational Spectroscopy of the Aluminum Oxide Anions (Al₂O₃)_1-6AlO₂^-. ChemPhysChem 18 (8), 866–866 (2017).

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Journal Article

Stähler, J. and P. Rinke: Global and local aspects of the surface potential landscape for energy level alignment at organic-ZnO interfaces. Chemical Physics 485-486, 149–165 (2017).

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Journal Article

Staub, U., L. Rettig, E.M. Bothschafter, Y.W. Windsor, M. Ramakrishnan, S.R.V. Avula, J. Dreiser, C. Piamonteze, V. Scagnoli, S. Mukherjee, C. Niedermayer, M. Medarde and E. Pomjakushina: Interplay of Fe and Tm moments through the spin-reorientation transition in TmFe O₃. Physical Review B 96 (17), 174408 (2017).

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Journal Article

Stegmaier, S., J. Voss, K. Reuter and A.C. Luntz: Li⁺ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li₃OCl Electrolyte. Chemistry of Materials 29 (10), 4330–4340 (2017).

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Journal Article

Su, D.S., G. Wen, S. Wu, F. Peng and R. Schlögl: Carbocatalysis in Liquid-Phase Reactions. Angewandte Chemie International Edition 56 (4), 936–964 (2017).

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Journal Article

Su, D.S., G. Wen, S. Wu, F. Peng and R. Schlögl: Carbokatalyse in Flüssigphasenreaktionen. Angewandte Chemie 129 (4), 956–985 (2017).

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Journal Article

Sun, J., J. Xu, A. Grafmueller, X. Huang, C. Liedel, G. Algara-Siller, M.G. Willinger, C. Yang, Y. Fu, X. Wang and M. Shalom: Self-assembled carbon nitride for photocatalytic hydrogen evolution and degradation of p-nitrophenol. Applied Catalysis B 205, 1–10 (2017).

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Journal Article

Supady, A., S. Hecht and C. Baldauf: About Underappreciated Yet Active Conformations of Thiourea Organocatalysts. Organic Letters 19 (16), 4199–4202 (2017).

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Journal Article

Sutton, C.A., N.R. Tummala, D. Beljonne and Brédas Jean-Luc: Singlet Fission in Rubrene Derivatives: Impact of Molecular Packing. Chemistry of Materials 29 (7), 2777–2787 (2017).

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Journal Article

Thomas, J., N. Thomas, F. Girgsdies, M. Behrens, X. Huang, V.D. Sudheesh and V. Sebastian: Synthesis of cobalt ferrite nanoparticles by constant pH co-precipitation and their high catalytic activity in CO oxidation. New Journal of Chemistry 41 (15), 7356–7363 (2017).

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Journal Article

Tinti, G., H. Marchetto, C.A.F. Vaz, A. Kleibert, M. Andrä, R. Barten, A. Bergamaschi, M. Brückner, S. Cartier, R. Dinapoli, T. Franz, E. Fröjdh, D. Greiffenberg, C. Lopez-Cuenca, D. Mezza, A. Mozzanica, F. Nolting, M. Ramilli, S. Redford, M. Ruat, C. Ruder, L. Schädler, T. Schmidt, B. Schmitt, F. Schütz, X. Shi, D. Thattil, S. Vetter and J. Zhang: The EIGER detector for low-energy electron microscopy and photoemission electron microscopy. Journal of Synchrotron Radiation 24 (5), 963–974 (2017).

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Journal Article

Tong, Y., F. Lapointe, M. Thämer, M. Wolf and R.K. Campen: Hydrophobic Water Probed Experimentally at the Gold Electrode/Aqueous Interface. Angewandte Chemie International Edition 56 (15), 4211–4214 (2017).

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pre-print

Journal Article

Tong, Y., F. Lapointe, M. Thämer, M. Wolf and R.K. Campen: Hydrophobic Water Probed Experimentally at the Gold Electrode/Aqueous Interface. Angewandte Chemie 129 (15), 4279–4278 (2017).

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pre-print

Journal Article

Tong, Y., F. Lapointe, M. Thämer, M. Wolf and R.K. Campen: Inside Cover: Hydrophobic Water Probed Experimentally at the Gold Electrode/Aqueous Interface. Angewandte Chemie International Edition 56 (15), 4068–4068 (2017).

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Journal Article

Tong, Y., F. Lapointe, M. Thämer, M. Wolf and R.K. Campen: Innentitelbild: Hydrophobic Water Probed Experimentally at the Gold Electrode/Aqueous Interface. Angewandte Chemie 129 (15), 4128–4128 (2017).

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Journal Article

Troppenz, M., S. Rigamonti and C. Draxl: Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba₈Al_xSi_46–x and Sr₈Al_xSi_46–x. Chemistry of Materials 29 (6), 2414–2424 (2017).

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Journal Article

Trunschke, A., J. Noack, S. Trojanov, F. Girgsdies, T. Lunkenbein, V. Pfeifer, M. Hävecker, P. Kube, C. Sprung, F. Rosowski and R. Schlögl: The Impact of the Bulk Structure on Surface Dynamics of Complex Mo–V-based Oxide Catalysts. ACS Catalysis 7 (4), 3061–3071 (2017).

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supplementary-material

Journal Article

Truong, N.X., B.K.A. Jaeger, S. Gewinner, W. Schöllkopf, A. Fielicke and O. Dopfer: Infrared Spectroscopy and Structures of Boron-Doped Silicon Clusters (Si_nB_m, n = 3–8, m = 1–2). The Journal of Physical Chemistry C 121 (17), 9560–9571 (2017).

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Journal Article

Vaghefia, P.M., A. Baghizadeh, M.G. Willinger, A.A.C.S. Lourenço and V.S. Amaral: Effect of lattice mismatch on the magnetic properties of nanometer-thick La_0.9Ba_0.1MnO₃(LBM) films and LBM/BaTiO₃/LBM heterostructures. Applied Surface Science 425, 988–995 (2017).

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Journal Article

Vanbuel, J., E.M. Fernández, P. Ferrari, S. Gewinner, W. Schöllkopf, L.C. Balbás, A. Fielicke and E. Janssens: Hydrogen Chemisorption on Singly Vanadium-Doped Aluminum Clusters. Chemistry – A European Journal 23 (62), 15638–15643 (2017).

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Journal Article

Velasco Vélez, J., M. Hävecker, A. Knop-Gericke, C. Schwanke, L. Xi, L.M. Lange, J. Xiao, M.F. Tesch, R. Golnak, T. Petit, L. Puskar, U. Schade, M. Borgwardt, I. Kiyan, R. Seidel and E.F. Aziz: Multiscale Photo-Based In-Situ and Operando Spectroscopies in Time and Energy Landscapes. Synchrotron Radiation News 30 (2), 14–19 (2017).

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Journal Article

Velasco Vélez, J., T. Jones, V. Pfeifer, C.-L. Dong, Y.-X. Chen, C.-M. Chen, H.-Y. Chen, Y.-R. Lu, J.-M. Chen and R. Schlögl: Trends in reactivity of electrodeposited 3d transition metals on gold revealed by operando soft x-ray absorption spectroscopy during water splitting. Journal of Physics D 50 (2), 024002 (2017).

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Journal Article

Venkataram, P.S., J. Hermann, A. Tkatchenko and A.W. Rdriguez: Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. Physical Review Letters 118 (26), 266802 (2017).

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Journal Article

Völter, J. and R. Schlögl: 50 Years of German Catalysis Meetings: From Twin Roots to a Joint Success Story. ChemCatChem 9 (2), 527–532 (2017).

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Journal Article

Waldecker, L., R. Bertoni, H. Hübener, T. Brumme, T. Vasileiadis, D. Zahn, A. Rubio and R. Ernstorfer: Momentum-Resolved View of Electron-Phonon Coupling in Multilayer WSe₂. Physical Review Letters 119 (3), 036803 (2017).

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Journal Article

Waldecker, L., T. Vasileiadis, R. Bertoni, R. Ernstorfer, T. Zier, F.H. Valencia, M.E. Garcia and E.S. Zijlstra: Coherent and incoherent structural dynamics in laser-excited antimony. Physical Review B 95 (5), 054302 (2017).

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Journal Article

Wang, B., G. Wen and D.S. Su: Determination of the acidic properties of carboxylated carbocatalysts in an acid-catalyzed ring-opening reaction using kinetic profiling. Nano Research 10 (9), 2954–2965 (2017).

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Journal Article

Wang, J., D. Teschner, X. Huang, Y. Yao, M.G. Willinger, L. Shao and R. Schlögl: Nanosized palladium on holey graphene sheets incorporating P_xO_y for effective formic acid oxidation. Electrochemistry Communications 74, 24–27 (2017).

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Journal Article

Wang, J., D. Teschner, Y. Yuanying, X. Huang, M.G. Willinger, L. Shao and R. Schlögl: Fabrication of nanoscale NiO/Ni heterostructures as electrocatalysts for efficient methanol oxidation. Journal of Materials Chemistry A 5 (20), 9946–9951 (2017).

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Wang, J., Y. Xie, Y. Yao, X. Huang, M.G. Willinger and L. Shao: Ni/NiO nanoparticles on a phosphorous oxide/graphene hybrid for efficient electrocatalytic water splitting. Journal of Materials Chemistry A 5 (28), 14758–14762 (2017).

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