Thorsten Klüner
Thorsten Klüner
Bestätigte E-Mail-Adresse bei
Zitiert von
Zitiert von
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
T Klüner, N Govind, YA Wang, EA Carter
The Journal of chemical physics 116 (1), 42-54, 2002
Prediction of electronic excited states of adsorbates on metal surfaces from first principles
T Klüner, N Govind, YA Wang, EA Carter
Physical review letters 86 (26), 5954, 2001
Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold
LV Moskaleva, S Röhe, A Wittstock, V Zielasek, T Klüner, KM Neyman, ...
Physical Chemistry Chemical Physics 13 (10), 4529-4539, 2011
Universal phenomena of CO adsorption on gold surfaces with low-coordinated sites
WL Yim, T Nowitzki, M Necke, H Schnars, P Nickut, J Biener, MM Biener, ...
The Journal of Physical Chemistry C 111 (1), 445-451, 2007
Theoretical investigation of laser induced desorption of small molecules from oxide surfaces: A first principles study
T Klüner, HJ Freund, V Staemmler, R Kosloff
Physical review letters 80 (23), 5208, 1998
Laser‐induced desorption of NO from NiO(100): Ab initio calculations of potential surfaces for intermediate excited states
T Klüner, HJ Freund, J Freitag, V Staemmler
The Journal of chemical physics 104 (24), 10030-10040, 1996
A complete quantum description of an ultrafast pump-probe charge transfer event in condensed phase
CP Koch, T Klüner, R Kosloff
The Journal of chemical physics 116 (18), 7983-7996, 2002
Determination of atomic structure of the metal-oxide interface: Pd nanodeposits on an FeO (111) film
SK Shaikhutdinov, R Meyer, D Lahav, M Bäumer, T Klüner, HJ Freund
Physical review letters 91 (7), 076102, 2003
Formation of hybrid ABX 3 perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors
M Becker, T Klüner, M Wark
Dalton Transactions 46 (11), 3500-3509, 2017
Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems -HgS, HgSe, and HgTe
A Delin, T Klüner
Physical Review B 66 (3), 035117, 2002
Femtosecond photodesorption of small molecules from surfaces: A theoretical investigation from first principles
CP Koch, T Klüner, HJ Freund, R Kosloff
Physical review letters 90 (11), 117601, 2003
Bonding of NH3, CO, and NO to NiO and Ni-doped MgO: a problem for density functional theory
G Pacchioni, C Di Valentin, D Dominguez-Ariza, F Illas, T Bredow, ...
Journal of Physics: Condensed Matter 16 (26), S2497, 2004
Three-Dimensional Ab Initio Quantum Dynamics of the Photodesorption of CO from : Stereodynamic Effects
S Thiel, M Pykavy, T Klüner, HJ Freund, R Kosloff, V Staemmler
Physical review letters 87 (7), 077601, 2001
Surrogate Hamiltonian study of electronic relaxation in the femtosecond laser induced desorption of NO/NiO (100)
CP Koch, T Klüner, HJ Freund, R Kosloff
The Journal of chemical physics 119 (3), 1750-1765, 2003
The [Si(S2O7)3]2− Anion: A First Example of Octahedral Silicon Coordination by Three Chelating Inorganic Ligands
C Logemann, T Klüner, MS Wickleder
Chemistry–A European Journal 17 (3), 758-760, 2011
Rotational alignment in the photodesorption of CO from A systematic three-dimensional ab initio study
S Thiel, M Pykavy, T Klüner, HJ Freund, R Kosloff, V Staemmler
The Journal of chemical physics 116 (2), 762-773, 2002
Chemisorbed oxygen on the Au (321) surface alloyed with silver: a first-principles investigation
LV Moskaleva, T Weiss, T Klüner, M Bäumer
The Journal of Physical Chemistry C 119 (17), 9215-9226, 2015
ESIMS studies and calculations on alkali-metal adduct ions of ruthenium olefin metathesis catalysts and their catalytic activity in metathesis reactions
HY Wang, WL Yim, T Kluner, JO Metzger
Chemistry-a European Journal 15 (41), 10948, 2009
Interpreting intensities in vibrational sum frequency generation (SFG) spectroscopy: CO adsorption on Pd surfaces
M Morkel, H Unterhalt, T Klüner, G Rupprechter, HJ Freund
Surface science 586 (1-3), 146-156, 2005
Preparation and characterization of well-ordered, thin niobia films on a metal substrate
DE Starr, FMT Mendes, J Middeke, RP Blum, H Niehus, D Lahav, ...
Surface science 599 (1-3), 14-26, 2005
Das System kann den Vorgang jetzt nicht ausführen. Versuchen Sie es später erneut.
Artikel 1–20