Nova Acta Leopoldina Band 110 Nummer 377

SVELLE, S., TUMA, C., ROzANSKA, X., KERBER, T., and SAUER, J.: Quantum chemical modeling of zeolite-catalyzed methylation reactions: Toward chemical accuracy for barriers. J. Amer. Chem. Soc. 131, 816–825 (2009) TEPPER, B., RICHTER, B., DUPUIS, A. C., KUHLENBECK, H., HUCHO, C., SCHILBE, P., BIN yARMO, M. A., and FREUND, H. J.: Adsorption of molecular and atomic hydrogen on vacuum-cleaved V2O5(001). Surf. Sci. 496, 64–72 (2002) TODOROVA, T. K., SIERKA, M., SAUER, J., KAyA, S., WEISSENRIEDER, J., LU, J.-L., GAO, H.-J., SHAIKHUTDINOV, S., and FREUND, H.-J.: Atomic structure of a thin silica film on a Mo(112) substrate: A combined experimental and theo- retical study. Phys. Rev. B 73, 165414 (2006) TUMA, C., and SAUER, J.: Ahybrid MP2/plane wave-DFT scheme for large chemical systems: Proton jumps in zeolites. Chem. Phys. Lett. 387, 388–394 (2004) VyBOISHCHIKOV, S. F., and SAUER, J.: (V2O5)n gas-phase clusters (n = 1–12) compared to V2O5 crystal: DFT calcu- lations. J. Phys. Chem. A 105, 8588–8598 (2001) WALES, D. J.: Energy Landscapes: Applications to Clusters, Biomolecules and Glasses Cambridge: Cambridge Uni- versity Press 2003 WATSON, J. D.: Die Doppelhelix. Reinbek bei Hamburg: Rowohlt Taschenbuch Verlag 2001 WEISSENRIEDER, J., KAyA, S., LU, J. L., GAO, H. J., SHAIKHUTDINOV, S., FREUND, H. J., SIERKA, M., TODOROVA, T. K., and SAUER, J.: Atomic structure of a thin silica film on a Mo(112) substrate: A two-dimensional network of SiO4 tetrahedra. Phys. Rev. Lett. 95, 076103 (2005) WILKINS, M. H. F.: Die Molekulare Konfiguration der Nucleinsäuren. Angew. Chem. 75, 429–439 (1963) WILKINS, M. H. F.: The molecular configuration of nucleic acids. In: Nobel Lectures, Physiology or Medicine 1942– 1962; pp. 754–781. Amsterdam: Elsevier 1964 yE, S. F., and NEESE, F.: Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centers. Curr. Opinion Chem. Bio. 13, 89–98 (2009) Prof. Dr. Joachim SAUER Humboldt-Universität, Institut für Chemie Unter den Linden 6 10099 Berlin Bundesrepublik Deutschland Tel.: +49 30 20937135 Fax: +49 30 20937136 E-Mail: js@chemie.hu-berlin.de Quantenmechanische Modellierung – Einblicke in die atomaren Details chemischer Systeme Nova Acta Leopoldina NF 110, Nr. 377, 99–117 (2011) 117