| 30. | Hybrid Quantum Mechanics/Molecular Mechanics Methods and Their Application M. Sierka, J. Sauer In: Handbook of Materials Modeling: Volume 1 Methods and Models; S. Yip (Ed.); Springer, Dordrecht, 2005, 241-258 |
| 29. | Antimony-Tungsten Triple Bond: A Stable Complex With a Terminal Antimony Ligand G. Balázs, M. Sierka, M. Scheer Angew. Chem. Int. Ed. 2005, 44, 4920-4924; Angew. Chem. 2005, 117, 4999-5003 |
| 28. | Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Two-Dimensional Network of SiO4 Tetrahedra J. Weissenrieder, S. Kaya, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova, J. Sauer Phys. Rev. Lett. 2005, 95, 076103-1-076103-4 |
| 27. | Stabilities of C3-C5 Alkoxide Species Inside H-FER Zeolite: A Hybrid QM/MM Study V. Nieminen, M. Sierka, D. Y. Murzin, J. Sauer J. Catal. 2005, 231, 393-404 |
| 26. | Tetraphosphacyclopentadienyl and Triphosphaallyl Ligands in Iron Complexes M. Scheer, S. N. Deng, O. J. Scherer, M. Sierka Angew. Chem. Int. Ed. 2005, 44, 3755-3758; Angew. Chem. 2005, 117, 3821-3825 |
| 25. | One-Dimensional Polymers Based on [{CpMo(CO)2}2(μ,η2-P2)]: Solid State Conformation Analysis by NMR Spectroscopy and DFT Calculations M. Scheer, L. Gregoriades, J. Bai, M. Sierka, G. Brunklaus, H. Eckert Chem. Eur. J. 2005, 11, 2163-2169 |
| 24. | Catalytic Dehydrogenation of Ethane Over Mononuclear Cr(III) Surface Sites on Silica. Part I. C-H Activation by σ-Bond Metathesis S. Lillehaug, K. J. Børve, M. Sierka, J. Sauer J. Phys. Org. Chem. 2004, 17, 990-1006 |
| 23. | Effects of Ligand Coverage on Properties of Palladium Clusters. A Density Functional Theory Study P. Nava, M. Sierka, R. Ahlrichs Phys. Chem. Chem. Phys. 2004, 6, 5338-5346 |
| 22. | Electron Hole Formation in Acidic Zeolite Catalysts X. Solans-Monfort, V. Branchadell, M. Sodupe, M. Sierka, J. Sauer, J. Chem. Phys. 2004, 121, 6034-6041 |
| 21. | Reaction Pathways for Growth of Polycyclic Aromatic Hydrocarbons Under Combustion Conditions, a DFT Study B. V. Unterreiner, M. Sierka, R. Ahlrichs Phys. Chem. Chem. Phys. 2004, 6, 4377-4384 |
| 20. | Molecular Alloys: Syntheses and Structures of the Copper–Antimony Clusters [Cu17Sb8(dppm)6(Ph2PCHPPh2)] and [Cu20Sb10(PCy3)8] R. Ahlrichs, C. E. Anson, R. Clerac, D. Fenske, A. Rothenberger, M. Sierka, S. Wieber Eur. J. Inorg. Chem. 2004, 2933-2936 |
| 19. | Computational Elucidation of the Transition State Shape Selectivity Phenomenon L. A. Clark, M. Sierka, J. Sauer J. Am. Chem. Soc. 2004, 126, 936-947 |
2004-2005
Projects
