Sierka Lab – Computational Materials Science

Sierka Lab – Computational Materials Science

Multi-Scale Modeling of Complex Materials

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2004-2005

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
  • 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.