Over the last decade the gas‐phase chemistry of bare transition‐metal oxide cations MO+
has received considerable attention. This interest is primarily due to the particular role of …

An approach for electronic structure calculations is described that generalizes both the
pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural …

This contribution reports on the syntheses, structures and olefin polymerization behavior of
Ti complexes having a pair of chelating pyrrolide-imine [N−, N] ligands. X-ray analyses as …

Gradient corrections to the local spin density (lsd) approximation for the exchange‐
correlation energy are making density functional theory as useful in quantum chemistry as it …

The atomic characteristics, which govern changes in bonding properties due to relativistic
effects in heavy atoms, are identified from a scattering theoretic standpoint. It is shown that …

Introduction A. General The heart of many commercial catalytic processes involves
chemistry on transition metal particles and surfaces. The success in designing active surface …

The present work is a review on the main theoretical and computational aspects of the
Density Functional Theory (DFT). A possible correlation between the DFT and an ab initio …

Iron-containing molecules and ions with various types of bonding were calculated using DFT
theory (B3LYP functional) and an energy-adjusted effective core potential for iron (ECP (S)) …

Relativistic effects are of major importance for understanding the properties of heavier atoms
and molecules. Volumes I-III of Relativistic Theory of Atoms and Molecules constitute the …

We present a comprehensive investigation of the structural, electronic, and magnetic
properties of Pd N and Rh N clusters with up to N= 13 atoms, based on ab initio density …