Publications of Thorsten Klüner

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

Klüner, T.; Govind, N.; Wang, Y. A.; Carter, E. A.: 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), pp. 42 - 54 (2002)

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

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

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

Klüner, T.; Thiel, S.; Staemmler, V.: 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), pp. 4931 - 4946 (1999)

Klüner, T.; Thiel, S.; Freund, H.-J.; Staemmler, V.: 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), pp. 413 - 418 (1998)

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

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

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

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

Katter, U. J.; Risse, T.; Schlienz, H.; Beckendorf, M.; Klüner, T.; Hamann, H.; Freund, H.-J.: 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), pp. 242 - 247 (1997)

Klüner, T.; Thiel, S.; Freund, H.-J.; Staemmler, V.: Laser-induced desorption of NO from NiO(100): ab-initio and wave-packet calculations. In: Proceedings of SPIE, Vol. 3272, pp. 177 - 186. Optoelectronics and High-Power Lasers and Applications, San Jose, CA, United States, 1998. SPIE, Bellingham, Washington (1998)

Lahav, D.: Entwicklung einer Einbettungstheorie zur Berechnung von energetischen Eigenschaften von Adsorbaten auf Metalloberflächen. Dissertation, Carl von Ossietzky Universität, Oldenburg (2006)

Klüner, T.: Theoretische Beschreibung der laserinduzierten Desorption kleiner Moleküle von idealen Metalloxidoberflächen. Dissertation, Ruhr-Universität, Bochum (1997)

Klüner, T.: Theoretische Beschreibung photochemischer Elementarreaktionen von kleinen Molekülen auf Festkörperoberflächen. Habilitation, Humboldt-Universität zu Berlin, Berlin (2004)