Sierka Lab – Computational Materials Science

Sierka Lab – Computational Materials Science

Multi-Scale Modeling of Complex Materials

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2001-2003

18. Density Functional Study of Palladium Clusters
P. Nava, M. Sierka, R. Ahlrichs
Phys. Chem. Chem. Phys. 2003, 5, 3372-3381
17. Template Synthesis and Theoretical Investigation of [CuII2CuI3K6(μ6‐Cl)(μ3‐OtBu)12]: The First Mixed‐Valence Copper Alkoxid
R. Ahlrichs, C. E. Anson, D. Fenske, O. Hampe, A. Rothenberger, M. Sierka
Angew. Chem. Int. Ed. 2003, 42, 4036-4039; Angew. Chem. 2003, 115, 4169-4172
16. Fast Evaluation of the Coulomb Potential for Electron Densities Using Multipole Accelerated Resolution of Identity Approximation
M. Sierka, A. Hogekamp, R. Ahlrichs
J. Chem. Phys. 2003, 118, 9136-9148
15. Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts
L. A. Clark, M. Sierka, J. Sauer
J. Am. Chem. Soc. 2003, 125, 2136-2141
14. Translational Proton Motion in Zeolite H-ZSM-5. Energy Barriers and Jump Rates From DFT Calculations
M. E. Franke, M. Sierka, U. Simon, J. Sauer
Phys. Chem. Chem. Phys. 2002, 4, 5207-5216
13. Relative Stability of Alkoxides and Carbocations in Zeolites. QM/MM Embedding and QM Calculations Applying Periodic Boundary Conditions
L. A. Clark, M. Sierka, J. Sauer
In: Impact of Zeolites and other Porous Materials on the New Technologies at the Beginning of the New Millennium; R. Aiello, G. Giordano, F. Testa (Eds.)
Studies in Surface Science and Catalysis, Vol. 142, Elsevier, Amsterdam 2002, 643-647
12. Proton Mobility in Chabazite, Faujasite, and ZSM-5 Zeolite Catalysts. Comparison Based on ab Initio Calculations
M. Sierka, J. Sauer
J. Phys. Chem. B 2001, 105, 1603-1613
11. Proton Jumps in Dehydrated Acidic Zeolite Catalysts. Rate Predictions Based on ab Initio Calculations
M. Sierka, J. Sauer
In: Zeolites and Mesoporous Materials at the Dawn of the 21st Century; A. Galarneau, F. Di Renzo, F. Fajula, J. Vedrine (Eds.)
Studies in Surface Science and Catalysis, Vol. 135, Elsevier, Amsterdam 2001, 148-155
10. A Computational Study of the Translational Motion of Protons in Zeolite H-ZSM-5
M. E. Franke, M. Sierka, J. Sauer, U. Simon
In: Mater. Res. Soc. Symp. Proc., Fall Meeting 2000: Solid-State Chemistry of Inorganic Materials III ; M. J. Geselbracht, J. E. Greedan, D. C. Johnson, M. A. Subramanian (Eds.)
Vol. 658, Materials Research Society, Warrendale, 2001, GG7.4.1.-GG7.4.5
  • 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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