| 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 | 198 | 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 | 160 | 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 | 160 | 2001 |
| 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 | 144 | 2007 |
| 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 | 143 | 2011 |
| 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 | 93 | 1996 |
| 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 | 92 | 1998 |
| 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 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 -HgS, HgSe, and HgTe A Delin, T Klüner Physical Review B 66 (3), 035117, 2002 | 73 | 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 | 64 | 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 |
| 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 | 47 | 2005 |
| 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 | 46 | 2015 |
| 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 | 45 | 2011 |
| 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 | 45 | 2001 |
| 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 | 42 | 2019 |
| 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 | 42 | 2009 |
| 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 | 39 | 2005 |
| 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 | 39 | 2003 |
