Nova Acta Leopoldina Band 110 Nummer 377

Dank Ich danke Radoslaw WLODARCzyK für die Anfertigung von Abbildung 2, Torsten KERBER für die Durchsicht des Manuskriptes sowie allen Mitarbeitern und Kooperationspartnern, die zu den zitierten Arbeiten beigetragen haben. Literatur ASMIS, K. R., SANTAMBROGIO, G., BRüMMER, M., and SAUER, J.: Polyhedral vanadium oxide cages: Infrared spectra of cluster anions and size-induces d-electron localization. Angew. Chem. 117, 3182–3185 (2005) AzIzI, z., ROOS, B. O., and VERyAzOV, V.: How accurate is the CASPT2 method? Phys. Chem. Chem. Phys. 8, 2727– 2732 (2006) CHRISTEN, M., and VAN GUNSTEREN, W. F.: On searching in, sampling of, and dynamically moving through confor- mational space of biomolecular systems: A review. J. Comput. Chem. 29, 157–166 (2008) CLAEySSENS, F., HARVEy, J. N., MANBy, F. R., MATA, R. A., MULHOLLAND, A. J., RANAGHAN, K. E., SCHüTz, M., THIEL, S., THIEL, W., and WERNER, H. J.: High-accuracy computation of reaction barriers in enzymes. Angew. Chem. Int. Ed. 45, 6856–6859 (2006) CRAMER, C. J.: Essentials of Computational Chemistry – Theory and Models. Chicester: Wiley 2002 DIRAC, P. A. M.: Quantum Mechanics of Many Electron Systems. Proc. Roy. Soc. London A 123, 714–733 (1929) DöBLER, J., PRITzSCHE, M., and SAUER, J.: Oxidation of methanol to formaldehyde on supported vanadium oxide cat- alysts compared to gas phase molecules. J. Amer. Chem. Soc. 127, 10861–10868 (2005) FEyEL, S., DöBLER, J., HöCKENDORF, R., BEyER, M. K., SAUER, J., und SCHWARz, H.: Methanaktivierung durch (Al2O3)x+ (x = 3,4,5) – die Rolle von sauerstoffzentrierten Radikalen bei thermischer Abstraktion eines Wasser- stoffatoms von Methan. Angew. Chem. 120, 1972–1976 (2008) FREUND, H. J.: Clusters and islands on oxides: From catalysis via electronics and magnetism to optics. Surf. Sci. 500, 271–299 (2002) HENDRICKSON, J. B.: Molecular geometry. I. Machine computation of the common rings. J. Amer. Chem. Soc. 83, 4537–4547 (1961) KOLLMAR, H., CARRION, F., DEWAR, M. J. S., and BINGHAM, R. C.: Ground-states of molecules. 58. The C4H4 potential surface. J. Amer. Chem. Soc. 103, 5292–5303 (1981) KONDRATENKO, E. V., and BAERNS, M.: In: ERTL, G., KNözINGER, H., SCHüTH, F., and WEITKAMP, J. (Eds.): Handbook of Heterogeneous Catalysis. Vol. 6. Weinheim: Wiley-VCH 2008 LIEBAU, F.: Structural Chemistry of Silicates. Berlin: Springer 1985 PONDER, J.: TINKER – Software Tools for Molecular Design, 5.1. Washington University: Saint Louis 2010 (http://dasher.wustl.edu/tinker/) POPLE, J. A.: Quantum chemical models (Nobel lecture). Angew. Chem. Int. Ed. 38, 1894–1902 (1999) RAMACHANDRAN, G. N., RAMAKRISHNAN, C., and SASISEKHARAN, V.: Stereochemistry of polypeptide chain configu- rations. J. Mol. Biol. 7, 95–99 (1963) SAUER, J.: Chemie aus dem Computer. Spektrum der Wissenschaft 12, 24–30 (1998) SAUER, J.: Nobelpreis für Chemie. Bunsenmagazin 1, 3–6 (1999) SAUER, J., and DöBLER, J.: Structure and reactivity of V2O5: Bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions. Dalton Trans. 19, 3116–3121 (2004) SAUER, J., and SIERKA, M.: Combining quantum mechanics and intermolecular potential functions in ab initio studies of extended systems. J. Comput. Chem. 21, 1470–1493 (2000) SCHNERING, H.-G. VON: Die Krümmung chemischer Strukturen. Nova Acta Leopoldina NF Bd. 65, Nr. 277, 89–103 (1991) SIERKA, M.: Synergy between theory and experiment in structure resolution of low dimensional oxides. Progr. Surf. Sci. 85, 398–434 (2010) SIERKA, M., DöBLER, J., SAUER, J., SANTAMBROGIO, G., BRüMMER, M., WöSTE, L., JANSSENS, E., MEIJER, G., and ASMIS, K. R.: Unexpected structures of gas phase aluminium oxide clusters. Angew. Chem. Int. Ed. 46, 3372– 3375 (2007), Angew. Chem. 119, 3437–3440 (2007) SIERKA, M., TODOROVA, T. K., KAyA, S., STACCHIOLA, D., WEISSENRIEDER, J., LU, J., GAO, H., SHAIKHUTDINOV, S., FREUND, H.-J., and SAUER, J.: Interplay between theory and experiment in the quest for silica with reduced dimen- sionality grown on a Mo(112) surface. Chem. Phys. Lett. 424, 115–119 (2006) Nova Acta Leopoldina NF 110, Nr. 377, 99–117 (2011) Joachim Sauer 116