Prof. Dr. Joachim Sauer
Research interests
Quantum mechanical studies of reaction mechanisms on surfaces and in clusters, DFT and ab initio methods, hybrid QM/QM methods, chemical reactivity, solid catalysis in particular zeolites
Research Fields in UniCat
Research Field D1
Research Field D2
Selection of research projects
Structure, dynamic and reactivity of transition-metal oxide units
Transition structures and rate constants for elementary reaction steps in zeolites
UniCat publications
| 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 |
| 468 Acidic catalysis by zeolites and the active site concept J. Sauer On Catalysis (Reschetilowski, Wladimir & Hönle, Wolfgang - Edition Ostwald, Vol. 2) W. Reschetilowski & Hönle (Eds.) VWB - Verlag für Wissenschaft und Bildung 2010, 2, 136 - 161, |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
| 417 BLUF hydrogen network dynamics explored by comparative molecular dynamics of AppA and BlrB J. Götze, C. Greco, V. Bonacic-Koutecky, P. Saalfrank Journal of Photochemistry and Photobiology B: Biology 2012, 0, 0 - 0, |
| 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 |
| 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 |
| 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 |
| 244 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 |
| 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 - 0, 10.1063/1.3123527 |
| 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 |
| 234 Resolution of identity approximation for the Coulomb term in molecular and periodic systems A. Burow, F. Mohamed, M. Sierka The Journal of Chemical Physics 2009, 131, 214101 - 214101, 10.1063/1.3267858 |
| 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 |
| 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 |
| 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 |
| 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 |
| 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 |
