Publications - Klüner
S. Dittrich, H.-J. Freund, C.P. Koch, R. Kosloff , T. Klüner
J. Chem. Phys. 124 (2006), 024702
“Two-dimensional surrogate Hamiltonian investigation of laser induced desorption of NO/NiO(100)”
I. Mehdaoui, D. Kröner, M. Pykavy, H.-J. Freund, T. Klüner
Phys. Chem. Chem. Phys. 8 (2006), 1584
“Photo-induced desorption of NO from NiO(100): Calculation of the four-dimensional potential energy surfaces and systematic wave packet studies”
S. Dittrich, T. Klüner
Chem. Phys. Lett. 430 (2006), 443
“The role of laser pulse duration in the photodesorption of NO/NiO(100)”
W.-L- Yim, T. Nowitzki, M. Necke, H. Schnars, P. Nickhut, J. Biener, M. Biener, V. Zielasek, K. Al-Shamery, T. Klüner, M. Bäumer
J. Phys. Chem. C. 111 (2007), 445
“Universal Phenomena of CO Adsorption on Gold Surfaces with Low-coordinated Sites”
D. Fenske, W.-L. Yim, S. Neuendorf, D. Hogestraat, D. Greshnyk, H. Borchert, T. Klüner, K. Al-Shamery
Chem.Phys.Chem 8 (2007), 654
“Pitfalls in Interpreting Temperature Programmed Desorption Spectra of Alloys: the CoPt/COpuzzle”
D. Lahav, T. Klüner
J. Phys.: Condens. Matter 19 (2007), 226001
“A completely self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)”
I. Mehdaoui, T. Klüner
Phys. Rev. Lett., 98 (2007), 037601
“Laser Induced Desorption of CO from NiO(100) from First Principles”
S. Dittrich, T. Klüner
Appl. Phys. A, accepted
“Calculation of thermal effects in the photodesorption of NO from NiO(100)”
I. Mehdaoui, T. Klüner
submitted (2007)
Bonding of CO and NO to NiO(100): A strategy for obtaining accurate adsorption energies
W.-L- Yim, T. Klüner
submitted (2007)
Promoting O2 Activation on Noble Metal Surfaces
W.-L- Yim, T. Klüner
submitted (2007)
Controlling the CO Dissociation Barrier on Cobalt Surfaces From First-Principles
W.-L- Yim, T. Klüner
submitted (2007)
Atom-In-Molecule Analysis For Planewave DFT Calculations – A Numerical Approach on a Successively Interpolated Charge Density Grid