Sierka Lab – Computational Materials Science

Sierka Lab – Computational Materials Science

Multi-Scale Modeling of Complex Materials

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2008-2009

56. Resolution of Identity Approximation for the Coulomb Term in Molecular and Periodic Systems
A. M. Burow, M. Sierka, F. Mohamed
J. Chem. Phys. 2009, 131, 214101-1-214101-6
55. One-Dimensional Polymers Based on Silver(I) Cations and Organometallic cyclo-P3 Ligand Complexes
L. J. Gregoriades, B. K. Wegley, M. Sierka, E. Brunner, C. Gröger, E. V. Peresypkina, A. V. Virovets, M. Zabel, M. Scheer
Chem. Asian J. 2009, 4, 1578-1587
54. The [(Al2O3)2]– Anion Cluster: Electron Localization-Delocalization Isomerism
M. Sierka, J. Döbler, J. Sauer, H.-J. Zhai, L.-S. Wang
ChemPhysChem 2009, 10, 2410-2413
53. Point Defects in CaF2 and CeO2 Investigated by the Periodic Electrostatic Embedded Cluster Method
A. M. Burow, M. Sierka, J. Döbler, J. Sauer
J. Chem. Phys. 2009, 130, 174710-1-174710-11
52. Vanadium Oxides Supported on a Thin Silica Film Grown on Mo(112): Insights from Density Functional Theory
T. Todorova, J. Döbler, M. Sierka, J. Sauer
J. Phys. Chem. C 2009, 113, 8336-8342
51. The Complexed Triphosphaallyl Radical, Cation, and Anion Family
M. Scheer, C. Kuntz, M. Stubenhofer, M. Linseis, R. F. Winter, M. Sierka
Angew. Chem. Int. Ed. 2009, 48, 2600-2604; Angew. Chem. 2009, 121, 2638-2642
50. Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the 27Al NMR Spectra. A Combined High Resolution 27Al NMR and DFT/MM Study
J. Dedecek, S. Sklenak, C. Li, B. Wichterlová, V. Gábová, J. Brus, M. Sierka, J. Sauer
J. Phys. Chem. C 2009, 113, 1447-1458
49. Aluminum Siting in the ZSM-5 Framework by Combination of High Resolution 27Al NMR Spectroscopy and DFT/MM Calculations
S. Sklenak, J. Dedecek, C. Li, B. Wichterlová, V. Gábová, M. Sierka, J. Sauer
Phys. Chem. Chem. Phys. 2009, 11, 1237-1247
48. Identification of Conical Structures in Small Aluminium Oxide Clusters: Infrared Spectroscopy of (Al2O3)1-4(AlO)+
G. Santambrogio, E. Janssens, S. Li, T. Siebert, G. Meijer, K. R. Asmis, J. Döbler, M. Sierka, J. Sauer
J. Am. Chem. Soc. 2008, 130, 15143-15149
47. Formation of One-Dimensional Molybdenum Oxide on Mo(112)
S. Kaya, J. Weissenrieder, D. Stacchiola, T. K. Todorova, M. Sierka, J. Sauer, S. Shaikhutdinov, H.-J. Freund
Surf. Sci. 2008, 602, 3338-3342
46. Gas Phase Vibrational Spectroscopy of Mass-Selected Vanadium Oxide Cluster Anions
G. Santambrogio, M. Brümmer, L. Wöste, J. Döbler, M. Sierka, J. Sauer, G. Meijer, K. R. Asmis
Phys. Chem. Chem. Phys. 2008, 10, 3992-4005
45. Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations
B. A. De Moor, M.-F. Reyniers, M. Sierka, J. Sauer, G. B. Marin
J. Phys. Chem. C 2008, 112, 11796-11812
44. Application of Semiempirical Long-Range Dispersion Corrections to Periodic Systems in Density Functional Theory
T. Kerber, M. Sierka, J. Sauer
J. Comput. Chem. 2008, 29, 2088-2097
  • 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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