Uni Fakultäten Fk. V Chemie PC - KLüNER   

[1] K. Al-Shamery, I. Beauport, B. Baumeister, T. Klüner, Th. Mull, M. Menges, C. Fischer, H.-J. Freund, P. Andresen, J. Freitag, V. Staemmler, Proceedings of the SPIE’S OE/LASER ’94 conference, 2125, 182 (1994): State and spatially resolved studies of the UV-laser-induced desorption of molecules from oxide surfaces. 

[2] T. Klüner*, H.-J. Freund, J. Freitag, V. Staemmler, J. Chem. Phys. 104 (1996), 10030: Laser-induced desorption of NO from NiO(100): Ab initio calculations of potential surfaces for intermediate excited states.

[3] U.J. Katter, T. Risse, H. Schlienz, M. Beckendorf, T. Klüner, H. Hamann, H.-J. Freund, J. Magn. Res. 126 (1997), 242: ESR and TPD Investigations of the Adsorption of Di-tert.-butyl-nitroxide (DTBN) on Au(111) and NiO(111): Evidence for Long Range Interactions.

[4] U.J. Katter, T. Hill, T. Risse, H. Schlienz, M. Beckendorf, T. Klüner, H. Hamann, H.-J. Freund, J. Phys. Chem. B 101 (1997), 3776: Dynamics of the Stable Radical Di-tert.-butyl-nitroxide DTBN) on an Epitaxially Grown Al2O3 Film.

[5] U.J. Katter, T. Hill, T. Risse, H. Schlienz, M. Beckendorf, T. Klüner, H. Hamann, H.-J. Freund, J. Phys. Chem. B 101 (1997), 552: Adsorption of the Stable Radical Di-tert.-butyl-nitroxide (DTBN) on an Epitaxially
grown Al2O3 Film.

[6] T. Klüner*, H.-J. Freund, J. Freitag, V. Staemmler, J. Mol. Catal. A 119 (1997), 155: Laser induced desorption of NO from NiO(100): Characterization of potential energy surfaces of excited states.

[7] S. Thiel, T. Klüner*, M. Wilde, K. Al-Shamery, H.-J. Freund, Chem. Phys. 228 (1998), 185: The role of the initial population of molecular vibrations in surface photochemistry. 

[8] T. Klüner*, H.-J. Freund, V. Staemmler, R. Kosloff, Phys. Rev. Lett. 80 (1998), 5208: Theoreticalinvestigation of laser induced desorption of small molecules from oxide surfaces: a first principles study.

[9] T. Klüner*, S. Thiel, H.-J. Freund, V. Staemmler, Proceedings of the SPIE’S OE/LASER ’98 conference,3272, 177 (1998): Laser-Induced Desorption of NO from NiO(100): Ab initio and Wave Packet Calculations.

[10] S. Thiel, T. Klüner*, H.-J. Freund, Chem. Phys. 236 (1998), 263: Interference-Effects in the Laser Induced Desorption of Small Molecules from Surfaces - a Model Study.

[11] S. Thiel, T. Klüner*, H.-J. Freund, R. Kosloff, Isr. J. Chem. 38 (1998), 321: Velocity Distributions after Laser Induced Desorption of NO from NiO(100) -The role of the Angular Coordinate.

[12] T. Klüner*, S. Thiel, V. Staemmler, H.-J. Freund, Chem. Phys. Lett. 294 (1998), 413: The vibrationalexcitation of NO desorbing from NiO(100) after UV laser irradiation: Is NO− a possible intermediate species?

[13] T. Klüner*, S. Thiel, V. Staemmler, J. Phys. B: At. Mol. Opt. Phys. 32 (1999), 4931: Ab initio calculation of proton scattering from He(1s2s,1S): a first-principles wavepacket study beyond the Born-Oppenheimer approximation.

[14] H.-J. Freund, T. Klüner, R. Wichtendahl, S. Thiel, M. Adelt, W. Drachsel, M. Bäumer, H. Kuhlenbeck, T. Risse, K. Al-Shamery, M. Kampling, H. Hamann, NATO ASI Ser. Vol E, 2000, 91: Metal-Ligand Interactions in Chemistry, Physics and Biology: Molecules on Clean and Modified Oxide Surfaces.

[15] T. Klüner, N. Govind, Y.A. Wang, E.A. Carter, Phys. Rev. Lett. 86 (2001), 5954: Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles.

[16] S. Thiel, M. Pykavy, T. Klüner*, H.-J. Freund, R. Kosloff, V. Staemmler, Phys. Rev. Lett. 87 (2001), 077601: Three-Dimensional Ab initio Quantum Dynamics of the Photodesorption of CO from Cr2O3(0001): Stereodynamic Effects.

[17] T. Klüner, N. Govind, Y.A. Wang E.A. Carter, J. Chem. Phys. 116 (2002), 42: Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states.

[18] S. Thiel, M. Pykavy, T. Klüner*, H.-J. Freund, R. Kosloff, V. Staemmler, J. Chem. Phys. 116 (2002), 762: Rotational Alignment in the Photodesorption of CO from Cr2O3: A systematic three-dimensional ab initio study.

[19] S. Borowski, S. Thiel, T. Klüner*, H.-J. Freund, R. Tisma, H. Lederer, Comp. Phys. Comm. 143 (2002), 162: High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation.

[20] C.P. Koch, T. Klüner, R. Kosloff, J. Chem. Phys. 116 (2002), 7983: A complete quantum description of an ultrafast pump-probe charge transfer event in condensed phase.

[21] T. Klüner, N. Govind, Y.A. Wang, E. A. Carter, Phys. Rev. Lett. 88 (2002), 209702: Reply to the Comment on „Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles“, Phys. Rev. Lett. 86, 5954 (2001).

[22] M. Pykavy, S. Thiel, T. Klüner*, J. Phys. Chem. B 106 (2002), 12556: Laser induced desorption of CO from Cr2O3(0001): ab initio calculation of the four dimensional potential energy surface for an intermediate excited state.

[23] S. Thiel, T. Klüner*, D. Lemoine, H.-J. Freund, Chem. Phys. 282 (2002), 361: Rotational Preexcitation in the Photodesorption of CO from Cr2O3.

[24] A. Delin, T. Klüner, Phys. Rev. B 66 (2002), 035117: Excitation spectra and ground-state properties from density functional theory for the inverted band-structure systems β-HgS, HgSe and HgTe.

[25] C.P. Koch, T. Klüner*, H.-J. Freund, R. Kosloff, Phys. Rev. Lett. 90 (2003), 117601: Femtosecond photodesorption of NO from NiO(100): A theoretical investigation from first principles.

[26] C.P. Koch, T. Klüner*, H.-J. Freund, R. Kosloff, J. Chem. Phys. 119 (2003), 1750: Surrogate Hamiltonian study of electronic relaxation in the femtosecond laser induced desorption of NO/NiO(100).

[27] S.K. Shaikhutdinov, R. Meyer, D. Lahav, M. Bäumer, T. Klüner, H.-J. Freund, Phys. Rev. Lett., 91 (2003), 076102: Determination of Atomic Structure of the Metal-Oxide interface: Pd nanodeposits on an FeO(111) film.

[28] C. Bach, T. Klüner, A. Groß, Chem. Phys. Lett. 376 (2003), 424: Simulation of laser induced desorption of NO from NiO(100).

[29] C.P. Koch, T. Klüner*, H.-J. Freund, R. Kosloff, Virtual Journal of Ultrafast Science Volume 2, Issue 4: Femtosecond photodesorption of NO from NiO(100): A theoretical investigation from first principles.

[30] T. Risse, A. Carlsson, M. Bäumer, T. Klüner, H.-J. Freund, Surf. Sci. Lett. 546 (2003), L829: Using IR intensities as a probe for studying the surface chemical bond.

[31] C.P. Koch, T. Klüner*, H.-J. Freund, R. Kosloff, Virtual Journal of Ultrafast Science Volume 2, Issue 8: Surrogate Hamiltonian study of electronic relaxation in the femtosecond laser induced desorption of NO/NiO(100).

[32] S. Borowski, T. Klüner*, H.-J. Freund, J. Chem. Phys. 119 (2003), 10367: Complete analysis of the angular momentum distribution for molecules desorbing from a surface.

[33] S. Borowski, T. Klüner*, H.-J. Freund, I. Klinkmann, K. Al-Shamery, M. Pykavy, V. Staemmler, Appl. Phys. A 78 (2004), 223: Lateral velocity distributions in laser induced desorption of CO from Cr2O3(0001): Experiment and Theory.

[34] C. Bach, T. Klüner, A. Groß, Appl. Phys. A 78 (2004), 231: Multidimensional mixed quantum-classical description of the laser-induced desorption of molecules.

[35] G. Pacchioni, C. Di Valentin, D. Dominguez-Ariza, F. Illas, T. Bredow, T. Klüner, V. Staemmler, J. Phys: Condens. Matter 16 (2004), S2497: Bonding of NH3, CO and NO to NiO and Ni-doped MgO: a problem for density functional theory.

[36] T. Klüner*, Nachr. Chem. 52 (2004), 313: Trendbericht Theoretische Chemie 2003: Theoretische Untersuchungen an Oberflächen.

[37] S. Borowski, T. Klüner*, Chem. Phys. 304 (2004), 51: Massively parallel Hamiltonian action in pseudospectral algorithms applied to quantum dynamics of laser induced desorption.

[38] T. Klüner*, Isr. J. Chem., 45 (2005), 77: Laser induced desorption of small molecules from oxide surfaces: A first principles study.

[39] A. Cörper, G. Bozdech, N. Ernst, T. Klüner, H.-J. Freund, Phys. Stat. Sol. (b) 242 (2005), 2462: Field electron energy spectroscopy of alumina supported platinum adatoms.

[40] R. Meyer, D. Lahav, T. Schalow, M. Laurin, B. Brandt, S. Schauermann, S. Guimond, T. Klüner, H. Kuhlenbeck, J. Libuda, Sh. Shaikhutdinov, H.-J. Freund, Surf. Sci. 586 (2005), 174: CO adsorption and thermal stability of Pd deposited on a thin FeO(111) film.

[41] M. Morkel, H. Unterhalt, T. Klüner, G. Rupprechter, H.-J. Freund, Surf. Sci. 586 (2005), 146: Interpreting intensities in vibrational sum frequency generation (SFG) spectroscopy: CO adsorption on Pd surfaces

[42] D. Kröner, I. Mehdaoui, H.-J. Freund, T. Klüner*, Chem. Phys. Lett. 415 (2005), 150: Three-dimensional ab initio simulation of laser-induced desorption of NO from NiO(100)

[43] D.E. Starr, 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, H.-J. Freund, Surf. Sci. 599 (2005), 14: Preparation and characterization of well-ordered, thin niobia films on a metal substrate.

[44] S. Dittrich, H.-J. Freund, C.P. Koch, R. Kosloff , T. Klüner*, J. Chem. Phys. 124 (2006), 024702: Two-dimensional surrogate Hamiltonian investigation of laser induced desorption of NO/NiO(100).

[45] I. Mehdaoui, D. Kröner, M. Pykavy, H.-J. Freund, T. Klüner*, Phys. Chem. Chem. Phys. 8 (2006) 1584: Photoinduced desorption of NO from NiO(100): Calculation of the four-dimensional potential energy surfaces and systematic wave packet studies.

[46] S. Dittrich, T. Klüner*, Chem. Phys. Lett. 430 (2006), 443: The role of laser pulse duration in the photodesorption of NO/NiO(100).

[47] W.-L. Yim, T. Nowitzki, M. Necke, H. Schars, P. Nickhut, J. Biener, M. Biener, V. Zielasek, K. Al-Shamery, T. Klüner, M. Bäumer, J. Phys. Chem. C. 111 (2007), 445: Universal Phenomena of CO Adsorption on Gold Surfaces with low-coordinated Sites.

[48] I. Mehdaoui, T. Klüner*, Phys. Rev. Lett. 98 (2007), 037601: Laser Induced Desorption of CO from NiO(100) from First Principles.

[49] S. Dittrich, T. Klüner*, Appl. Phys. A, accepted: Calculation of thermal effects in the photodesorption of NO from Ni(100).

[50] D. Frenske, W.-L. Yim, S. Neuendorf, D. Hogestraat, D. Greshnyk, H. Borchert, T. Klüner*, K. Al-Shamery, Chem. Phys. Chem., submitted: Pitfalls in Interpetating Temperature Programmed Desorption Spectra of Alloys: the CoPt/CO Puzzle.

[51] D. Lahav, T. Klüner*, Chem. Phys., submitted: A completely self-consistent density based embedding schene to the adsorption of Co on Pd(111).