This review presents an overview of the theory and of various successful approaches to the
interpretation of core-level binding-energy shifts observed in photoelectron spectroscopy …

An interaction energy decomposition analysis method based on the block-localized
wavefunction (BLW-ED) approach is described. The first main feature of the BLW-ED …

The past 15 years has witnessed a golden age of discovery in the realm of “van der Waals
chemistry”. The van der Waals bonding regime lies at the interface between two well-studied …

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 …

A new analysis of the intra‐unit charge polarization and inter‐unit donation for the
interaction of ligands with metals is presented. The analysis is based on the calculation of …

Conclusion Optimized intermolecular potential functions have been derived for use in fluid
simulations of amides andpeptides. The functions have been demonstrated to yield …

Surface Properties of Electronic Materials is the fifth volume of the series, The Chemical
Physics of Solid Surfaces and Heterogeneous Catalysis. This volume indicates the present …

X-ray emission spectroscopy applied to surface adsorbates is an experimental technique
that provides an atom-specific projection of the electronic structure. In combination with …

Inverse photoemission spectroscopy (IPES) is the new name for bremsstrahlung isochromat
spectroscopy. It is used to study the unoccupied electronic states in solids and at their …

A review of theoretical methods used to describe chemisorption and adsorbate reactions on
metal surfaces is contained in this report. A comprehensive perspective on state-of-the-art …