Publications of Klaus Hermann

Kolczewski, C.; Hermann, K.; Guimond, S.; Kuhlenbeck, H.; Freund, H.-J.: Identification of the vanadyl terminated V₂O₃(0 0 0 1) surface by NEXAFS spectroscopy: A combined theoretical and experimental study. Surface Science 601 (23), pp. 5394 - 5402 (2007)

Cavalleri, M.; Hermann, K.; Guimond, S.; Romanyshyn, Y.; Kuhlenbeck, H.; Freund, H.-J.: X-ray spectroscopic fingerprints of reactive oxygen sites at the MoO₃(0 1 0) surface. Catalysis Today 124 (1-2), pp. 21 - 27 (2007)

Kolczewski, C.; Williams, F. J.; Cropley, R. L.; Vaughan, O. P. H.; Urquhart, A. J.; Tikhov, M. S.; Lambert, R. M.; Hermann, K.: Adsorption geometry and core excitation spectra of three phenylpropene isomers on Cu(111). The Journal of Chemical Physics 125 (3), 034701 (2006)

Kolczewski, C.; Püttner, R.; Martins, M.; Schlachter, A. S.; Snell, G.; Sant'Anna, M. M.; Hermann, K.; Kaindl, G.: Spectroscopic analysis of small organic molecules: A comprehensive near-edge x-ray-absorption fine-structure study of C₆-ring-containing molecules. The Journal of Chemical Physics 124 (3), 034302 (2006)

Williams, F. J.; Cropley, R. L.; Vaughan, O. P. H.; Urquhart, A. J.; Tikhov, M. S.; Kolczewski, C.; Hermann, K.; Lambert, R. M.: Critical influence of adsorption geometry in the heterogeneous epoxidation of "allylic" alkenes: Structure and reactivity of three phenylpropene isomers on Cu(111). Journal of the American Chemical Society 127 (48), pp. 17007 - 17011 (2005)

Bagus, P. S.; Hermann, K.; Wöll, C.: The interaction of C₆H₆ and C₆H₁₂ with noble metal surfaces: Electronic level alignment and the origin of the interface dipole. The Journal of Chemical Physics 123 (18), 184109 (2005)

Kolczewski, C.; Hermann, K.: Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V₂O₃(0001) surface. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 114 (1-3), pp. 60 - 67 (2005)

Kolczewski, C.; Hermann, K.: Oxygen 1s NEXAFS spectra of the V₂O₅(010) surface theoretical studies using ab initio DFT cluster models. Physica Scripta T115, pp. 128 - 130 (2005)

Püttner, R.; Kolczewski, C.; Martins, M.; Schlachter, A. S.; Snell, G.; Sant'Anna, M.; Viefhaus, J.; Hermann, K.; Kaindl, G.: The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied sigma-type orbitals. Chemical Physics Letters 393 (4-6), pp. 361 - 366 (2004)

Kolczewski, C.; Hermann, K.: Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V₂O₅(0 1 0) surface. Surface Science 552 (1-3), pp. 98 - 110 (2004)

Tokarz-Sobieraj, R.; Grybos, R.; Witko, M.; Hermann, K.: Oxygen sites at molybdena and vanadia surfaces: Energetics of the re-oxidation process. Collection of Czechoslovak Chemical Communications 69 (1), pp. 121 - 140 (2004)

Czekaj, I.; Hermann, K.; Witko, M.: Ab initio density functional theory studies on oxygen stabilization at the V₂O₃(0001) surface. Surface Science 545 (1-2), pp. 85 - 98 (2003)

Czekaj, I.; Hermann, K.; Witko, M.: Relaxation and electronic structure of the V₂O₃(0 0 0 1) surface: ab initio cluster model studies. Surface Science 525 (1-3), pp. 33 - 45 (2003)

Czekaj, I.; Witko, M.; Hermann, K.: Structure and electronic properties of the V₂O₃(0001) surface: ab initio density functional theory cluster studies. Surface Science 525 (1-3), pp. 46 - 56 (2003)

Czekaj, I.; Witko, M.; Hermann, K.: Oxygen adsorption at the V₂O₃(0001) surface: DFT cluster model studies. Annals of the Polish Chemical Society 2 (III), pp. 899 - 903 (2003)

Kolczewski, C.; Hermann, K.: Identification of oxygen sites at the V₂O₅(010) surface by core-level electron spectroscopy: ab initio cluster studies. The Journal of Chemical Physics 118 (16), pp. 7599 - 7609 (2003)

Van Hove, M. A.; Hermann, K.; Watson, P. R.: The NIST surface structure database - SSD version 4. Acta Crystallographica B 58, pp. 338 - 342 (2002)

Haras, A.; Witko, M.; Salahub, D. R.; Hermann, K.; Tokarz, R.: Electronic properties of the VO_2(011) surface: density functional cluster calculations. Surface Science 491 (1-2), pp. 77 - 87 (2001)

Hermann, K.; Chakrabarti, A.; Haras, A.; Witko, M.; Tepper, B.: Electronic Structure of Vanadium Dioxide: Ab initio Density Functional Theory Studies of Periodic and Local Systems. Physica Status Solidi A 187 (1), pp. 137 - 149 (2001)

Tokarz-Sobieraj, R.; Hermann, K.; Witko, M.; Blume, A.; Mestl, G.; Schlögl, R.: Properties of oxygen sites at the MoO_3(010) surface: density functional theory cluster studies and photoemission experiments. Surface Science 489 (1-3), pp. 107 - 125 (2001)