2349 O2-Aktivierung an Cerdioxid-Katalysatoren - Zur Bedeutung der kristallographischen Orientierung des Substrats C. Yang, X. Yu, S. Heißler, P. G. Weidler, A. Nefedov, Y. Wang, C. Wöll, T. Kropp, J. Paier, J. Sauer Angewandte Chemie 2017, 129, 16618–16623, 10.1002/ange.201709199
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2348 Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3 G. Feng, M. V. Ganduglia-Pirovano, C. F. Huo, J. Sauer The Journal of Physical Chemistry C 2018, 122, 18445–18455, 10.1021/acs.jpcc.8b03764
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2347 Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO2(111): Structure and Stability Studied by Density Functional Theory C. Penschke, J. Paier, J. Sauer The Journal of Physical Chemistry C 2018, 122, 9101–9110, 10.1021/acs.jpcc.8b01998
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2253 O2Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation C. Yang, X. Yu, S. Heißler, P. G. Weidler, A. Nefedov, Y. Wang, C. Wöll, T. Kropp, J. Paier, J. Sauer Angewandte Chemie International Edition 2017, 56, 16399–16404, 10.1002/anie.201709199
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2138 Oxygen Scrambling of CO2Adsorbed on CaO(001) B. H. Solis, J. Sauer, Y. Cui, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry C 2017, 121, 18625–18634, 10.1021/acs.jpcc.7b05293
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2082 Hydration Structures of MgO, CaO, and SrO (001) Surfaces M. Ončák, R. Włodarczyk, J. Sauer The Journal of Physical Chemistry C 2016, 120, 24762–24769, 10.1021/acs.jpcc.6b07434
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2081 Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy G. Piccini, M. Alessio, J. Sauer Angewandte Chemie International Edition 2016, 55, 5235–5237, 10.1002/anie.201601534
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2080 Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001) A. D. Boese, J. Sauer Journal of Computational Chemistry 2016, 37, 2374–2385, 10.1002/jcc.24462
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1790 Methanol adsorption on monocrystalline ceria surfaces C. Yang, F. Bebensee, A. Nefedov, C. Wöll, T. Kropp, L. Komissarov, C. Penschke, R. Moerer, J. Paier, J. Sauer Journal of Catalysis 2016, 336, 116–125, 10.1016/j.jcat.2016.01.003
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1789 Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites C. Tuma, J. Sauer The Journal of Chemical Physics 2015, 143, 102810– 10.1063/1.4923086
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1788 Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation M. Ončák, R. Włodarczyk, J. Sauer The Journal of Physical Chemistry Letters 2015, 6, 2310–2314, 10.1021/acs.jpclett.5b00885
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1787 Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. A. Lercher The Journal of Physical Chemistry C 2015, 119, 6128–6137, 10.1021/acs.jpcc.5b01739
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1496 Models in Catalysis J. Sauer, H. J. Freund Catalysis Letters 2014, 145, 109–125, 10.1007/s10562-014-1387-1
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1495 Support Effect in Oxide Catalysis: Methanol Oxidation on Vanadia/Ceria T. Kropp, J. Paier, J. Sauer Journal of the American Chemical Society 2014, 136, 14616–14625, 10.1021/ja508657c
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1494 Effect of Anharmonicity on Adsorption Thermodynamics G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2014, 10, 2479–2487, 10.1021/ct500291x
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1437 Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces K. Kwapien, J. Paier, J. Sauer, M. Geske, U. Zavyalova, R. Horn, P. Schwach, A. Trunschke, R. Schlögl Angewandte Chemie International Edition 2014, 53, 8774–8778, 10.1002/anie.201310632
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1347 Die atomare Struktur eines metallgestützten glasartigen dünnen Silikafilms L. Lichtenstein, C. Büchner, B. Yang, S. Shaikhutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H. J. Freund Angewandte Chemie 2012, 124, 416–420, 10.1002/ange.201107097
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1346 The Atomic Structure of a Metal-Supported Vitreous Thin Silica Film L. Lichtenstein, C. Büchner, B. Yang, S. Shaikhutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H. J. Freund Angewandte Chemie International Edition 2012, 51, 404–407, 10.1002/anie.201107097
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1345 Modellierung von Zeolithen durch zweidimensionale Aluminosilicatfilme auf Metallunterlagen J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H. J. Freund Angewandte Chemie 2012, 124, 6107–6111, 10.1002/ange.201201319
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1344 Modeling Zeolites with Metal-Supported Two-Dimensional Aluminosilicate Films J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H. J. Freund Angewandte Chemie International Edition 2012, 51, 6005–6008, 10.1002/anie.201201319
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1343 Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra B. Yang, W. E. Kaden, X. Yu, J. A. Boscoboinik, Y. Martynova, L. Lichtenstein, M. Heyde, M. Sterrer, R. Włodarczyk, M. Sierka, J. Sauer, S. Shaikhutdinov, H. J. Freund Physical Chemistry Chemical Physics 2012, 14, 11344–11351, 10.1039/C2CP41355H
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1307 Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2013, 9, 5038–5045, 10.1021/ct4005504
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1306 Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies L. Cheng, L. A. Curtiss, R. S. Assary, J. Greeley, T. Kerber, J. Sauer The Journal of Physical Chemistry C 2011, 115, 21785–21790, 10.1021/jp2062018
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1305 Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface S. Tosoni, A. D. Boese, J. Sauer The Journal of Physical Chemistry C 2011, 115, 24871–24879, 10.1021/jp2083538
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1304 Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg K. Sillar, J. Sauer Journal of the American Chemical Society 2012, 134, 18354–18365, 10.1021/ja307076t
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1303 Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001) A. D. Boese, J. Sauer Physical Chemistry Chemical Physics 2013, 15, 16481– 10.1039/C3CP52321G
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1217 Bindung, Aktivierung und Dissoziation von Sauerstoff an dotierten Oxiden Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie 2013, 125, 11595–11598, 10.1002/ange.201305119
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1213 Adsorption, Activation, and Dissociation of Oxygen on Doped Oxides Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie International Edition 2013, 52, 11385–11387, 10.1002/anie.201305119
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1198 Titration of Ce3+ Ions in the CeO2(111) Surface by Au Adatoms Y. Pan, N. Nilius, H. J. Freund, J. Paier, C. Penschke, J. Sauer Physical Review Letters 2013, 111, 206101–206105, 10.1103/PhysRevLett.111.206101
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1173 Interaction of CO with Electron-Rich Defects on MgO(100) S. Sicolo, J. Sauer The Journal of Physical Chemistry C 2013, 117, 8365–8373, 10.1021/jp402546k
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1172 Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment J. Paier, C. Penschke, J. Sauer Chemical Reviews 2013, 113, 3949–3985, 10.1021/cr3004949
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1168 Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100) N. A. Richter, S. Sicolo, S. V. Levchenko, J. Sauer, M. Scheffler Physical Review Letters 2013, 111, 045502–5 pages, 10.1103/PhysRevLett.111.045502
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1096 Thermal Methane Activation by a Binary V-Nb Transition-Metal Oxide Cluster Cation: A Further Example for the Crucial Role of Oxygen-Centered Radicals Z. C. Wang, J. W. Liu, M. Schlangen, T. Weiske, D. Schröder, J. Sauer, H. Schwarz Chemistry - A European Journal 2013, 19, 11496–11501, 10.1002/chem.201302133
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1082 Interaction of Probe Molecules with Bridging Hydroxyls of Two-Dimensional Zeolites: A Surface Science Approach A. Boscoboinik, X. Yu, E. Emmez, B. Yang, S. Shaikhutdinov, F. D. Fischer, J. Sauer, H. J. Freund J. Phys. Chem. Lett. J. Phys. Chem. C 2013, 117, 13547–13556, 10.1021/jp405533s
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1033 Tuning the electronic structure of ultrathin crystalline silica films on Ru(0001) R. Wlodarczyk, M. Sierka, J. Sauer, D. Löffler, J. J. Ulrich, X. Yu, B. Yang, I. M. N. Groot, S. Shaikhutdinov, H. J. Freund Physical Review B 2012, 85, 85403–85403, 10.1103/PhysRevB.85.085403
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1029 Stabilizing Gold Adatoms by Thiophenyl Derivatives: A Possible Route toward Metal Redispersion B. Yang, Y. Pan, X. Lin, N. Nilius, H. J. Freund, C. Hulot, A. Giraud, S. Blechert, S. Tosoni, J. Sauer Journal of the American Chemical Society 2012, 134, 11161–11167, 10.1021/ja300304s
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956 Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Micrsocopy and Sensity-Functional Theory J. F. Jerratsch, X. Shao, N. Nilius, H. J. Freund, C. Popa, M. V. Ganduglia-Piroovano, A. M. Burow, J. Sauer Physical Review Letters 2011, 106, 246801–246801, 10.1103/PhysRevLett.106.246801
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842 Structure determination of neutral MgO clusters - hexagonal nanotubes and cages M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, J. Sauer Physical Chemistry Chemical Physics 2012, 14, 2849–2856, 10.1039/C2CP23432G
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768 Electronic properties and charge state of gold monomers and chains adsorbed on alumina thin films on NiAl(110) N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová, M. Kulawik, J. Sauer, H. J. Freund Physical Review B 2010, 81, 45422–45422, 10.1103/PhysRevB.81.045422
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622 Structures of the ordered water monolayer on MgO(001) R. Włodarczyk, M. Sierka, K. Kwapień, J. Sauer, E. Carrasco, A. Aumer, J. F. Gomes, M. Sterrer, H. J. Freund Journal of Physical Chemistry C 2011, 115, 6764–6774, 10.1021/jp200112c
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468 Acidic catalysis by zeolites and the active site concept J. Sauer On Catalysis Reschetilowski, Wladimir & Hönle, Wolfgang - Edition Ostwald, Vol. 2 VWB - Verlag für Wissenschaft und Bildung 2010, 2, 136–161,
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467 Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH4/MgO(001) Sergio Tosoni, Joachim Sauer Physical Chemistry Chemical Physics 2010, 12, 14330–14340, 10.1039/c0cp01261k
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466 Thickness-Dependent Hydroxylation of MgO(001) Thin Films E. Carrasco, M. A. Brown, M. Sterrer, H.-J. Freund, K. Kwapien, M. Sierka, J. Sauer Journal of Physical Chemistry C 2010, 114, 18207–18214, 10.1021/jp105294e
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465 Reactions of H2, CH4, C2H6, and C3H8 with [(MgO)(n)](+) Clusters Studied by Density Functional Theory K. Kwapien, M. Sierka, J. Döbler, J. Sauer ChemCatChem 2010, 2, 819–826, 10.1002/cctc.201000118
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464 Preferential Activation of Primary C-H Bonds in the Reactions of Small Alkanes with the Diatomic MgO+center dot Cation D. Schröder, J. Roithová, E. Alikhani, K. Kwapien, J. Sauer Chemistry - A European Journal 2010, 16, 4110–4119, 10.1002/chem.200902373
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463 Imaging of individual adatoms on oxide surfaces by dynamic force microscopy G. H. Simon, T. König, H.-P. Rust, M. V. Ganduglia-Pirovano, J. Sauer, M. Heyde, H.-J. Freund Physical Review B 2010, 81, 73411–73411, 10.1103/PhysRevB.81.073411
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451 Structural Diversity and Flexibility of MgO Gas-Phase Clusters K. Kwapien, M. Sierka, J. Döbler, J. Sauer, M. Haertelt, A. Fielicke, G. Meijer Angewandte Chemie International Edition 2011, 50, 1716–1719, 10.1002/anie.201004617
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247 Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to other Vanadium Oxide Species X. Rozanska, J. Sauer Journal Of Physical Chemistry A 2009, 113, 11586–11594, 10.1021/jp9005235
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246 Nucleation of gold atoms on vanadyl-terminated V2O3 (0001) N. Nilius, V. Brázdová, M. V. Ganduglia-Pirovano, V. Simic-Milosevic, J. Sauer, H. J. Freund New Journal of Physics 2009, 11, 93007–93007, 10.1088/1367-2630/11/9/093007
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245 Activation of C-H bonds mediated by Mo=Mo moieties in heterobimetallic Zn/O/Mo Clusters J. G. Ma, Y. Aksu, L. J. Gregoriades, J. Sauer, M. Driess Dalton Transactions 2010, 39, 103–106, 10.1039/b917585g
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236 Point defects in CaF2 and CeO2 investigated by the periodic electrostatic embedded cluster method J. Döbler, M. Sierka, A. Burow, J. Sauer The Journal of Chemical Physics 2009, 130, 174710– 10.1063/1.3123527
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235 The [(Al2O3)2]- Anion Cluster: Electron Localization-Delocalization Isomerism J. Sauer, H. J. Zhai, L. S. Lai-Sheng, J. Döbler, M. Sierka ChemPhysChem 2009, 10, 2410–2413, 10.1002/cphc.200900460
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137 Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Towards Chemical Accuracy for Barriers S. Svelle, C. Tuma, X. Rozanska, T. Kerber, J. Sauer Journal of the American Chemical Society 2009, 131, 816–825, 10.1021/ja807695p
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125 Ab initio study of hydrogen adsorption in MOF-5 K. Sillar, A. Hoffmann, J. Sauer Journal of the American Chemical Society 2009, 131, 4143–4150, 10.1021/ja8099079
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124 Counting electrons transferred through a thin alumina film into Au chains N. Nilius, M. V. Ganduglia-Pirovano, V. Brázdová, M. Kulawik, J. Sauer, H. J. Freund Physical Review Letters 2008, 100, 96802–96802, 10.1103/PhysRevLett.100.096802
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88 Methanaktivierung durch (Al2O3)x+ (x = 3, 4, 5): die Rolle von Sauerstoff-zentrierten Radikalen bei thermischer Abstraktion eines Wasserstoffatoms von Methan M. K. Beyer, J. Döbler, S. Feyel, H. Schwarz, J. Sauer, R. Höckendorf Angewandte Chemie 2008, 120, 1972–1976, 10.1002/ange.200704791
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87 Activation of Methane by Oligomeric (Al2O3)x+ (x = 3, 4, 5): The Role of Oxygen-Centered Radicals in Thermal Hydrogen-Atom Abstraction M. K. Beyer, H. Schwarz, R. Höckendorf, J. Döbler, S. Feyel, J. Sauer Angewandte Chemie International Edition 2008, 47, 1946–1950, 10.1002/anie.200704791
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