Sierka Lab – Computational Materials Science

Sierka Lab – Computational Materials Science

Multi-Scale Modeling of Complex Materials

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    • 1996-2000
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1996-2000

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
  • Address

    Computational Materials Science Group

    Otto Schott Institute of Materials Research

    Faculty of Physics and Astronomy

    Friedrich-Schiller-Universität Jena

    Löbdergraben 32

    D-07743 Jena

    Germany

  • Projects

    Priority Programme SPP 1959

    CRC 1278 - Polymer-based nanoparticle libraries for targeted anti-inflammatory strategies
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