Publications of Thorsten Klüner

S. Thiel, M. Pykavy, T. Klüner, H.-J. Freund, R. Kosloff and V. Staemmler: Rotational alignment in the photodesorption of CO from Cr₂O₃(0001): A systematic three-dimensional ab initio study. The Journal of Chemical Physics 116 (2), 762–773 (2002).

T. Klüner, 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).

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

S. Thiel, M. Pykavy, T. Klüner, H.-J. Freund, R. Kosloff and V. Staemmler: Three-Dimensional Ab Initio Quantum Dynamics of the Photodesorption of CO from Cr₂O₃(0001): Stereodynamic Effects. Physical Review Letters 87 (7), 077601 (2001).

T. Klüner, N. Govind, Y.A. Wang and E.A. Carter: Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles. Physical Review Letters 86 (26), 5954–5957 (2001).

T. Klüner, S. Thiel and V. Staemmler: Ab initio calculation of proton scattering from He(1s2s, ¹S): a first-principles wavepacket study beyond the Born-Oppenheimer approximation. Journal of Physics B 32 (20), 4931–4946 (1999).

T. Klüner, S. Thiel, H.-J. Freund and V. Staemmler: The vibrational excitation of NO desorbing from NiO(100) after UV laser irradiation: is NO⁻ a possible intermediate species? Chemical Physics Letters 294 (4-5), 413–418 (1998).

S. Thiel, T. Klüner and H.-J. Freund: Interference-effects in the laser-induced desorption of small molecules from surfaces: a model study. Chemical Physics 236 (1-3), 263–276 (1998).

T. Klüner, H.-J. Freund, V. Staemmler and R. Kosloff: Theoretical Investigation of Laser Induced Desorption of Small Molecules from Oxide Surfaces: A First Principles Study. Physical Review Letters 80 (23), 5208–5211 (1998).

S. Thiel, T. Klüner, M. Wilde, K. Al-Shamery and H.-J. Freund: The role of the initial population of molecular vibrations in surface photochemistry. Chemical Physics 228 (1-3), 185–203 (1998).

S. Thiel, T. Klüner, H.-J. Freund and R. Kosloff: Velocity Distributions after Laser-Induced Desorption of NO from NiO(100)-The Role of the Angular Coordinate. Israel Journal of Chemistry 38 (4), 321–327 (1998).

U.J. Katter, T. Risse, H. Schlienz, M. Beckendorf, T. Klüner, H. Hamann and H.-J. Freund: ESR and TPD Investigations of the Adsorption of Di-tert-butyl Nitroxide on Au(111) and NiO(111). Evidence for Long-Range Interactions. Journal of Magnetic Resonance 126 (2), 242–247 (1997).

T. Klüner, S. Thiel, H.-J. Freund and V. Staemmler: Laser-induced desorption of NO from NiO(100): ab-initio and wave-packet calculations. In: Proceedings of SPIE. SPIE, Bellingham, Washington, 177–186 (1998).

D. Lahav: Entwicklung einer Einbettungstheorie zur Berechnung von energetischen Eigenschaften von Adsorbaten auf Metalloberflächen. Carl von Ossietzky Universität Oldenburg

T. Klüner: Theoretische Beschreibung der laserinduzierten Desorption kleiner Moleküle von idealen Metalloxidoberflächen. Ruhr-Universität Bochum

T. Klüner: Theoretische Beschreibung photochemischer Elementarreaktionen von kleinen Molekülen auf Festkörperoberflächen. Humboldt-Universität zu Berlin Berlin