Publications of Thorsten Klüner

Cörper, A., G. Bozdech, N. Ernst, T. Klüner and H.-J. Freund: Field electron energy spectroscopy of alumina-supported platinum adatoms. Physica Status Solidi B 242 (12), 2462–2467 (2005).

Klüner, T.: Laser-induced desorption of small molecules from oxide surfaces: A first-principles study. Israel Journal of Chemistry 45 (1-2), 77–95 (2005).

Meyer, R.J., D. Lahav, T. Schalow, M. Laurin, B. Brandt, S. Schauermann, S. Guimond, T. Klüner, H. Kuhlenbeck, J. Libuda, S. Shaikhutdinov and H.-J. Freund: CO adsorption and thermal stability of Pd deposited on a thin FeO(1 1 1) film. Surface Science 586 (1-3), 174–182 (2005).

Starr, D.E., F.M.T. Mendes, J. Middeke, R.-P. Blum, H. Niehus, D. Lahav, S. Guimond, A. Uhl, T. Klüner, M. Schmal, H. Kuhlenbeck, S. Shaikhutdinov and H.-J. Freund: Preparation and characterization of well-ordered, thin niobia films on a metal substrate. Surface Science 599 (1-3), 14–26 (2005).

Bach, C., T. Klüner and A. Gross: Multi-dimensional mixed quantum–classical description of the laser-induced desorption of molecules. Applied Physics A 78 (2), 231–238 (2004).

Borowski, S. and T. Klüner: Massively parallel Hamiltonian action in pseudospectral algorithms applied to quantum dynamics of laser induced desorption. Chemical Physics 304 (1-2), 51–58 (2004).

Borowski, S., T. Klüner, H.-J. Freund, I. Klinkmann, K. Al-Shamery, M. Pykavy and V. Staemmler: Lateral velocity distributions in laser-induced desorption of CO from Cr₂O₃(0001): experiment and theory. Applied Physics A 78 (2), 223–230 (2004).

Pacchioni, G., C. Di Valentin, D. Dominguez-Ariza, F. Illas, T. Bredow, T. Klüner and V. Staemmler: Bonding of NH₃, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory. Journal of Physics: Condensed Matter 16 (26), S2497–S2507 (2004).

Bach, C., T. Klüner and A. Gross: Simulation of laser-induced desorption of NO from NiO(100). Chemical Physics Letters 376 (3-4), 424–431 (2003).

Borowski, S., T. Klüner and H.-J. Freund: Complete analysis of the angular momentum distribution of molecules desorbing from a surface. Journal of Chemical Physics 119 (19), 10367–10375 (2003).

Koch, C.P., T. Klüner, H.-J. Freund and R. Kosloff: Surrogate Hamiltonian study of electronic relaxation in the femtosecond laser induced desorption of NO/NiO(100). Journal of Chemical Physics 119 (3), 1750–1765 (2003).

Koch, C.P., T. Klüner, H.-J. Freund and R. Kosloff: Femtosecond photodesorption of small molecules from surfaces: a theoretical investigation from first principles. Physical Review Letters 90 (11), 117601–1-117601–4 (2003).

Risse, T., A. Carlsson, M. Bäumer, T. Klüner and H.-J. Freund: Using IR intensities as a probe for studying the surface chemical bond. Surface science 546, L829–L835 (2003).

Shaikhutdinov, S.K., R.J. Meyer, D. Lahav, M. Bäumer, T. Klüner and H.-J. Freund: Determination of the atomic structure of the metal-oxide interface: Pd nanodeposits on an FeO(111) film. Physical Review Letters 91 (7), 076102 (2003).

Borowski, S., S. Thiel, T. Klüner, H.-J. Freund, R. Tisma and H. Lederer: High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation. Computer Physics Communications 143 (2), 162–173 (2002).

Delin, A. and T. Klüner: Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems ß-HgS, HgSe, and HgTe. Physical Review B 66 (3), 035117–1-035117–8 (2002).

Klüner, T., N. Govind, Y.A. Wang and E.A. Carter: Reply to the comment on "Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles", Phys. Rev. Lett., Vol. 86, 5954 (2001). Physical Review Letters 88 (20), 209702–1-209702–1 (2002).

Klüner, T., N. Govind, Y.A. Wang and E.A. Carter: Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states. Journal of Chemical Physics 116 (1), 42–54 (2002).

Pykavy, M., S. Thiel and T. Klüner: Laser induced desorption of CO from Cr₂O₃(0001): Ab initio calculation of the four-dimensional potential energy surface for an intermediate excited state. Journal of Physical Chemistry B 106 (48), 12556–12562 (2002).

Thiel, S., T. Klüner, H.-J. Freund and D. Lemoine: Rovibrational preexcitation in the photodesorption of CO from Cr₂O₃. Chemical Physics 282 (3), 361–370 (2002).