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Thorsten Klüner
Thorsten Klüner
Verified email at uni-oldenburg.de
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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
1972002
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
1592001
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
1552017
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
1442007
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
1432011
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
931996
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
921998
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
852002
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
832003
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
732002
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
642004
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
552003
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
462015
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
462005
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 3 (17), 758-760, 2011
452011
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
452001
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 Klüner, JO Metzger
Chemistry–A European Journal 15 (41), 10948-10959, 2009
422009
Flexible NO2‐Functionalized N‐Heterocyclic Carbene Monolayers on Au (111) Surface
S Dery, S Kim, G Tomaschun, D Haddad, A Cossaro, A Verdini, ...
Chemistry–A European Journal 25 (66), 15067-15072, 2019
402019
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
392005
Using IR intensities as a probe for studying the surface chemical bond
T Risse, A Carlsson, M Bäumer, T Klüner, HJ Freund
Surface science 546 (2-3), L829-L835, 2003
392003
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