Publications of Klaus Hermann

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

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

Kolczewski, C., R. Püttner, M. Martins, A.S. Schlachter, G. Snell, M.M. Sant'Anna, K. Hermann and G. Kaindl: 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).

Kolczewski, C., 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). The Journal of Chemical Physics 125 (3), 034701 (2006).

Bagus, P.S., K. Hermann and C. Wöll: 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. and K. Hermann: 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), 60–67 (2005).

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

Williams, F.J., 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). Journal of the American Chemical Society 127 (48), 17007–17011 (2005).

Kolczewski, C. and K. Hermann: 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), 98–110 (2004).

Püttner, R., C. Kolczewski, M. Martins, A.S. Schlachter, G. Snell, M. Sant'Anna, J. Viefhaus, K. Hermann and G. Kaindl: 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), 361–366 (2004).

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

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

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

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

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

Kolczewski, C. and K. Hermann: 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), 7599–7609 (2003).

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

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

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

Hermann, K., M. Witko, R. Druzinic and R. Tokarz: Oxygen vacancies at oxide surfaces: ab initio density functional theory studies on vanadium pentoxide. Applied Physics A 72 (4), 429–442 (2001).