Sierka Lab – Computational Materials Science

Sierka Lab – Computational Materials Science

Multi-Scale Modeling of Complex Materials

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2006-2007

43. Unusual Coordination Behaviour of Pn-Ligand Complexes with Tl+
S. Welsch, L. J. Gregoriades, M. Sierka, M. Zabel, A. V. Virovets, M. Scheer
Angew. Chem. Int. Ed. 2007, 46, 9323-9326; Angew. Chem. 2007, 119, 9483-9487
42. Aluminum Siting in Silicon-Rich Zeolite Frameworks. A Combined High-Resolution 27Al NMR Spectroscopy and Quantum Mechanics/Molecular Mechanics Study of ZSM-5
S. Sklenak, J. Dedecek, C. Li, B. Wichterlová, V. Gábová, M. Sierka, J. Sauer
Angew. Chem. Int. Ed. 2007, 46, 7286-7289; Angew. Chem. 2007, 119, 7424-7427
41. On the Geometrical and Electronic Structure of an Ultra-Thin Crystalline Silica Film Grown on Mo(112)
S. Kaya, M. Baron, D. Stacchiola, J. Weissenrieder, S. Shaikhutdinov, T. K. Todorova, M. Sierka, J. Sauer, H.-J. Freund
Surf. Sci. 2007, 601, 4849-4861
40. Theoretical Studies of Cu(I) Sites in Faujasite and Their Interaction with Carbon Monoxide
P. Rejmak, M. Sierka, J. Sauer
Phys. Chem. Chem. Phys. 2007, 9, 5446-5456
39. Conformational Analysis of One-Dimensional Coordination Polymers Based on [Cp2Cr2(CO)4(μ,η2-P2)] by Solid-State Multinuclear NMR Spectroscopy and Density Functional Calculations
M. Scheer, L. J. Gregoriades, M. Zabel, M. Sierka, L. Zhang, H. Eckert
Eur. J. Inorg. Chem. 2007, 2775-2782
38. Oxygen Adsorption on Mo(112) Surface Studied by ab Initio Genetic Algorithm and Experiment
M. Sierka, T. K. Todorova, J. Sauer, S. Kaya, D. Stacchiola, J. Weissenrieder, S. Shaikhutdinov, H.-J. Freund
J. Chem. Phys. 2007, 126, 234710-1-234710-8
37. Unexpected Structures of Aluminum Oxide Clusters in the Gas Phase
M. Sierka, J. Döbler, J. Sauer, G. Santambrogio, M. Brümmer, L. Wöste, E. Janssens, G. Meijer, K. R. Asmis
Angew. Chem. Int. Ed. 2007, 46, 3372-3375; Angew. Chem. 2007, 119, 3437-3440
36. Synthesis and Structure of Ultrathin Aluminosilicate Films
D. Stacchiola, S. Kaya, J. Weissenrieder, H. Kuhlenbeck, S. Shaikhutdinov, H.-J. Freund, M. Sierka, T. K. Todorova, J. Sauer
Angew. Chem. Int. Ed. 2006, 45, 7636-7639; Angew. Chem. 2006, 118, 7798-7801
35. Formation of One-Dimensional Crystalline Silica on a Metal Substrate
J.-L. Lu, S. Kaya, J. Weissenrieder, T. K. Todorova, M. Sierka, J. Sauer, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund
Surf. Sci. 2006, 600, L164-L168
34. Interplay Between Theory and Experiment in the Quest for Silica with Reduced Dimensionality Grown on a Mo(112) Surface
M. Sierka, T. K. Todorova, S. Kaya, D. Stacchiola, J. Weissenrieder, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund, J. Sauer
Chem. Phys. Lett. 2006, 424, 115-119
33. The Potential of a cyclo-As3-Ligand Complex in Supramolecular Chemistry
L. J. Gregoriades, H. Krauss, J. Wachter, A. V. Virovets, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2006, 45, 4189-4192; Angew. Chem. 2006, 118, 4295-4298
32. Atomic Structure of a Thin Silica Film on a Mo(112) Substrate: A Combined Experimental and Theoretical Study
T. K. Todorova, M. Sierka, J. Sauer, S. Kaya, J. Weissenrieder, J.-L. Lu, H.-J. Gao, S. Shaikhutdinov, H.-J. Freund
Phys. Rev. B. 2006, 73, 165414-1-165414-9
31. Spherical Cluster Comprising a Four- and Six-Membered-Ring Motif
B. P. Johnson, F. Dielmann, G. Balázs, M. Sierka, M. Scheer
Angew. Chem. Int. Ed. 2006, 45, 2473-2475; Angew. Chem. 2006, 118, 2533-2536
  • 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

    CRC 1375 - NOA - Nonlinear Optics down to Atomic scales

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

    Data-driven workflow for accelerated glass development
© Sierka Lab – Computational Materials Science.