Search Results - "Kluner, T."

Promoting O2 activation on noble metal surfaces by YIM, Wai-Leung, KLÜNER, Thorsten

“…We established a chemical modification strategy to search for a substitute of platinum toward O2 activation. Achieving this required an understanding of the…”
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Prediction of electronic excited states of adsorbates on metal surfaces from first principles by Klüner, T, Govind, N, Wang, Y A, Carter, E A

“…We present the first ab initio prediction of localized electronic excited states in a periodically infinite condensed phase, a heretofore intractable goal. In…”
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Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems beta-HgS, HgSe, and HgTe by Delin, Anna, Kluner, T.

“…We have performed a systematic density-functional study of the mercury chalcogenide compounds beta-HgS, HgSe, and HgTe using an all-electron full-potential…”
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Adsorption of the Stable Radical Di-tert-butyl Nitroxide (DTBN) on an Epitaxially Grown Al2O3 Film by Katter, U. J, Hill, T, Risse, T, Schlienz, H, Beckendorf, M, Klüner, T, Hamann, H, Freund, H.-J

“…The system di-tert-butyl nitroxide (DTBN) adsorbed on a thin film of γ-Al2O3(111) grown on a NiAl(110) single crystal has been studied with various surface…”
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Determination of atomic structure of the metal-oxide interface: Pd nanodeposits on an FeO(111) film by Shaikhutdinov, Sh K, Meyer, R, Lahav, D, Bäumer, M, Klüner, T, Freund, H-J

“…Palladium was vapor deposited on a thin FeO(111) film grown on a Pt(111) substrate. Scanning tunneling microscopy study has revealed that Pd wets the FeO…”
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Massively parallel Hamiltonian action in pseudospectral algorithms applied to quantum dynamics of laser induced desorption by Borowski, S, Klüner, T

“…The Hamiltonian action upon a wavefunction is the basic operation in iterative propagation schemes. Aiming at high-dimensional quantum dynamics, we introduce a…”
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Simulation of laser-induced desorption of NO from NiO(1 0 0) by Bach, C., Klüner, T., Groß, A.

“…We have implemented a mixed quantum-classical scheme for the simulation of the laser-induced desorption from surfaces. This method allows a multidimensional…”
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Dynamics of the Stable Radical Di-tert-butyl Nitroxide on an Epitaxially Grown Al2O3 Film by Katter, U. J, Hill, T, Risse, T, Schlienz, H, Beckendorf, M, Klüner, T, Hamann, H, Freund, H.-J

“…The molecular dynamics of one monolayer adsorption species of di-tert-butyl nitroxide (DTBN) adsorbed on a thin film of γ-Al2O3(111) grown on a NiAl(110)…”
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CO adsorption and thermal stability of Pd deposited on a thin FeO(1 1 1) film by Meyer, R., Lahav, D., Schalow, T., Laurin, M., Brandt, B., Schauermann, S., Guimond, S., Klüner, T., Kuhlenbeck, H., Libuda, J., Shaikhutdinov, Sh, Freund, H.-J.

“…We have studied adsorption of CO on Pd deposited on a thin FeO(1 1 1) film grown on a Pt(1 1 1) substrate using temperature programmed desorption, infrared…”
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Interpreting intensities in vibrational sum frequency generation (SFG) spectroscopy: CO adsorption on Pd surfaces by Morkel, M., Unterhalt, H., Klüner, T., Rupprechter, G., Freund, H.-J.

“…The lineshape and intensity of SFG signals of CO adsorbed on supported Pd nanoparticles and Pd(1 1 1) are analyzed. For CO/Pd(1 1 1) nearly symmetric…”
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Multi-dimensional mixed quantum?classical description of the laser-induced desorption of molecules by Bach, C., Kl ner, T., Gross, A.

“…A mixed quantum--classical method for the simulation of laser-induced desorption processes at surfaces is implemented. In this method, the nuclear motion is…”
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Theoretical Investigation of Laser Induced Desorption of Small Molecules from Oxide Surfaces: A First Principles Study by Klüner, T., Freund, H.-J., Staemmler, V., Kosloff, R.

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Metabolism of EDTA and its metal chelates by whole cells and cell-free extracts of strain BNC1 by KLÜNER, T, HEMPEL, D. C, NÖRTEMANN, B

“…The influence of metal ions on the metabolism of ethylenediaminetetraacetate (EDTA) by whole cells and cell-free extracts of strain BNC1 was investigated…”
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Lateral velocity distributions in laser-induced desorption of CO from Cr2O3(0001): experiment and theory by Borowski, S, Kluner, T, Freund, H-J, Klinkmann, I, Al-Shamery, K, Pykavy, M, Staemmler, V

“…Quantum state resolved determination of lateral velocity distributions in laser-induced desorption of CO from a Cr2O3(0001) surface is investigated…”
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Laser-induced desorption of small molecules from oxide surfaces: A first-principles study by Klüner, Thorsten

“…Recent efforts in the theoretical simulation of laser‐induced desorption of small molecules from surfaces are summarized. As a representative example,…”
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High-dimensional quantum dynamics of molecules on surfaces: a massively parallel implementation by Borowski, S., Thiel, S., Klüner, T., Freund, H.-J., Tisma, R., Lederer, H.

“…We present a massively parallel implementation to perform quantum dynamical wave packet calculations of molecules on surfaces. The employed algorithm…”
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Using IR intensities as a probe for studying the surface chemical bond by Risse, T., Carlsson, A., Bäumer, M., Klüner, T., Freund, H.-J.

“…Infrared (IR) intensities as determined by a combination of temperature dependent IR spectroscopy and temperature programmed desorption (TPD) were used to…”
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Laser induced desorption of NO from NiO(100): Characterization of potential energy surfaces of excited states by Klüner, T., Freund, H.-J., Freitag, J., Staemmler, V.

“…In order to interpret experimental results such as velocity flux distributions and rotational/vibrational populations of the state resolved UV-laser induced…”
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Field electron energy spectroscopy of alumina-supported platinum adatoms by Cörper, A., Bozdech, G., Ernst, N., Klüner, T., Freund, H.-J.

“…Field electron energy spectroscopy and density functional calculations have been employed to characterize electronic properties of single Pt‐adatoms deposited…”
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Rovibrational preexcitation in the photodesorption of CO from Cr2O3 by Thiel, S., Klüner, T., Lemoine, D., Freund, H.-J.

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