Density functional theory (DFT) methods for calculating the quantum mechanical ground
states of condensed matter systems are now a common and significant component of …

Since the advent of third generation synchrotron light sources optimized for providing soft X-
rays up to 2 keV, X-ray photoelectron spectroscopy (XPS) has been developed to be an …

We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu
from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density …

The efficiency of PtSn alloy surfaces toward CO oxidation is demonstrated from first-
principles theory. Oxidation kinetics based on atomistic density-functional theory …

High-pressure scanning tunneling microscopy was used to study the room-temperature
adsorption of CO on a Pt (111) single-crystal surface in equilibrium with the gas phase. The …

Today's state-of-the-art method for calculating the interaction of atoms or small molecules
with metal surfaces is considered to be density functional theory (DFT) at the generalized …

The kinetics of the adsorption system CO/Pt (111) has been studied by time-resolved high-
resolution x-ray photoelectron spectroscopy using third generation synchrotron radiation at …

A comprehensive theory of the adsorption of CO on Pt (111) is developed to describe
equilibrium properties as well as the adsorption and desorption kinetics. The basis is a multi …

Adsorption of CO on Pt (111) has been investigated by density functional theory (DFT)
method (periodic DMol3) with full-geometry optimization, changing calculation parameters …

We review recent theoretical and computational advances in the full relativistic four-
component Dirac–Kohn–Sham (DKS) approach and its application to the calculation of the …