Sonderforschungsbereich 546

"Struktur, Dynamik und Reaktivität von Übergangsmetalloxid-Aggregaten"

Berichtzeitraum 2008/2 - 20011/1

1.a) Referierte Veröffentlichungen in wissenschaftlichen Zeitschriften

[KHG07]

C. Kolczewski, K. Hermann, S. Guimond, H. Kuhlenbeck, and H.-J. Freund, Identification of the Vanadyl Terminated V₂O₃(0001) Surface by Means of O K-edge NEXAFS: A combined theoretical and experimental study
Surf. Sci. 601 (2007) 5394 - 5402.

[CHG07]

M. Cavalleri, K. Hermann, S. Guimond, Y. Romanyshyn, H. Kuhlenbeck, and H.-J. Freund, X-ray Spectroscopic Fingerprints of Reactive Oxygen Sites at the MoO₃(010) Surface
Catal. Today 124 (2007) 21 - 27.

[KWC06]

C. Kolczewski, F. J. Williams, R. L. Cropley, O. P. H. Vaughan, A. J. Urquhart, M. S. Tikhov, R. M. Lambert, and K. Hermann, Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111)
J. Chem. Phys. 125 (2006) 034701.

[WCV05]

F. J. Williams, R. L. Cropley, O. P. H. Vaughan, A. J. Urquhart, M. S. Tikhov, C. Kolczewski, K. Hermann, and R. M. Lambert, Critical influence of adsorption geometry in the heterogeneous epoxidation of "allylic" alkenes: structure and reactivity of three phenylpropene isomers on Cu(111)
J. Am. Chem. Soc. 127 (2005) 17007 - 17011.

[KH05]

C. Kolczewski and K.Hermann, Ab intio DFT studies of oxygen K edge NEXAFS spectra for the V₂O₃(0001) Surface
Theoretical Chemistry Accounts (Theoretica Chimica Acta) 114 (2005) 60 - 67.

1.b) Referierte Veröffentlichungen auf wesentlichen Fachkongressen

[KH04]

C. Kolczewski and K.Hermann, Oxygen 1s NEXAFS Spectra of the V₂O₅(010) Surface: theoretical studies using ab initio DFT cluster models
Proceedings XAFS-12, Physica Scripta T115 (2005) 128 - 130.

2.b) Nicht referierte Veröffentlichungen auf wesentlichen Fachkongressen

[H06]

K. Hermann, Development of a Parallel StoBe Cluster Code with Application to Spectroscopic Properties
Science and Supercomputing in Europe, 2006 (ISBN 88-86037-17-1),
pp. 693 - 701.

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