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
206 2002 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
181 2017 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
162 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
151 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
150 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
93 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
92 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
85 2002 Determination of Atomic Structure of the Metal-Oxide Interface: Pd Nanodeposits<? format?> on an FeO (111) Film SK Shaikhutdinov, R Meyer, D Lahav, M Bäumer, T Klüner, HJ Freund
Physical review letters 91 (7), 076102, 2003
83 2003 Excitation spectra and ground-state properties from density-functional theory for the inverted band-structure systems A Delin, T Klüner
Physical Review B 66 (3), 035117, 2002
77 2002 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
66 2004 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
55 2003 Nanoporous gold: From structure evolution to functional properties in catalysis and electrochemistry G Wittstock, M Bäumer, W Dononelli, T Klüner, L Lührs, C Mahr, ...
Chemical Reviews 123 (10), 6716-6792, 2023
52 2023 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
49 2019 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
48 2015 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
48 2005 The [Si(S2 O7 )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
46 2011 Three-Dimensional Ab Initio Quantum Dynamics of the Photodesorption of CO from S Thiel, M Pykavy, T Klüner, HJ Freund, R Kosloff, V Staemmler
Physical Review Letters 87 (7), 077601, 2001
45 2001 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
44 2009 Elucidating the Influence of Anchoring Geometry on the Reactivity of NO2 -Functionalized N-Heterocyclic Carbene Monolayers S Dery, S Kim, G Tomaschun, I Berg, D Feferman, A Cossaro, A Verdini, ...
The Journal of Physical Chemistry Letters 10 (17), 5099-5104, 2019
41 2019 