140 citations · 297 across the 3 of their papers we have counts for
3 papers
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu +7
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS),…
Coulomb parameters and photoemission for the molecular metal TTF-TCNQ
Laura Cano-Cortés, Andreas Dolfen, Jaime Merino +4
We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular scre…
First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)
Jutta Rogal, Karsten Reuter, Matthias Scheffler
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representat…