Adsorption geometry and stability of organic molecules on surfaces are key parameters that
determine the observable properties and functions of hybrid inorganic/organic systems …

The technique of x-ray standing waves as a means of structure determination is reviewed
with special emphasis on its application to the investigation of adsorbed atoms and …

We report ab initio calculations for the interface energetics of a weakly adsorbed organic
molecule on a metal surface, which serves as a model interface relevant for organic …

The accurate calculation of intermolecular interaction energies with density functional theory
requires methods that include a treatment of long-range, nonlocal dispersion correlation. In …

To explore characteristics of active metals for reactive adsorption desulfurization (RADS)
technology, the adsorption of thiophene on M (100)(M= Cr, Mo, Co, Ni, Cu, Au, and Ag) …

We use density functional theory with the inclusion of the van der Waals interaction to study
the adsorption of thiophene, C 4 H 4 S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five …

The adsorption behavior of thiophene on Au (111) surface has been extensively studied as
a function of coverage by two inner-shell spectroscopies; X-ray photoelectron spectroscopy …

Adsorption of thiophene on the (100) surfaces of Ni, Cu, and Pd has been investigated by
the ab initio density functional theory method (periodic DMol3). Several parallel and …

We present density functional theory calculations of the geometry, adsorption energy and
electronic structure of thiophene adsorbed on Cu (111), Cu (110) and Cu (100) surfaces …

The influence of coverage on the structure and bonding of thiophene within chemisorbed
overlayers on Cu (111) has been investigated. Normal incidence X-ray standing wavefield …