| 9. | Combining Quantum Mechanics and Interatomic Potential Functions in ab Initio Studies of Extended Systems J. Sauer, M. Sierka J. Comput. Chem. 2000, 21, 1470-1493 |
| 8. | Combined Quantum Mechanics–Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler–Natta Catalysts A. Maiti, M. Sierka, J. Andzelm, J. Golab, J. Sauer J. Phys. Chem. A 2000, 104, 10932-10938 |
| 7. | Finding Transition Structures in Extended Systems: A Strategy Based on a Combined Quantum Mechanics–Empirical Valence Bond Approach M. Sierka, J. Sauer J. Chem. Phys. 2000, 112, 6983-6996 |
| 6. | Coordination and Siting of Cu+ Ions in ZSM-5: A Combined Quantum Mechanics/Interatomic Potential Function Study D. Nachtigallová, P. Nachtigall, M. Sierka, J. Sauer Phys. Chem. Chem. Phys. 1999, 1, 2019-2026 |
| 5. | Acidic Catalysis by Zeolites. Ab Initio Modeling of Transition Structures J. Sauer, M. Sierka, F. Haase In: Transitions State Modeling for Catalysis; K. Morokuma, D. G. Truhlar, (Eds.); ACS Symposium Series 721, American Chemical Society: Washington DC, 1999, 358-367 |
| 4. | Heterogeneity of Brønsted Acidic Sites in Faujasite Type Zeolites Due to Aluminum Content and Framework Structure M. Sierka, U. Eichler, J. Datka, J. Sauer J. Phys. Chem. B 1998, 102, 6397-6404 |
| 3. | Coordination of Cu+ Ions to Zeolite Frameworks Strongly Enhances Their Ability to Bind NO2. An ab Initio Density Functional Study L. Rodriguez-Santiago, M. Sierka, V. Branchadell, M. Sodupe, J. Sauer J. Am. Chem. Soc. 1998, 120, 1545-1551 |
| 2. | Structure and Reactivity of Silica and Zeolite Catalysts by a Combined Quantum Mechanics–Shell-Model Potential Approach Based on DFT M. Sierka, J. Sauer Faraday Discuss. 1997, 106, 41-62 |
| 1. | O–H Stretching Frequencies in NaHX and NaHY Zeolites: IR Spectroscopic Studies and Quantum Chemical Calculations J. Datka, E. Broclawik, B. Gil, M. Sierka J. Chem. Soc., Faraday Trans. 1996, 92, 4643-4646 |
1996-2000
Projects
