Over the past several decades there have been major advances in our ability to
computationally evaluate the electronic structure of inorganic molecules, particularly …

The title of this thematic issue reflects the shift in emphasis and possibilities that has taken
place in theoretical modeling of transition metal chemistry in the last few years. Chemists are …

Summary The principles of Molecular Mechanics (MM), Quantum Mechanics (QM) and their
combination (QM/MM hybrids) are outlined with emphasis on their applications. In particular …

The coordination number of various experimentally known Cu (I) compounds is studied
using density functional theory. Various basis sets are tested, aiming to establish a reliable …

Computational studies of the properties and reactivity of transition metal complexes is an
ever increasing component of many projects in inorganic and organometallic chemistry. With …

The aim of this review dedicated to molecular coordination chemistry and DFT-based
methods are to describe succinctly DFT, TD-DFT and linear-response theories and to …

The series Structure and Bonding publishes critical reviews on topics of research concerned
with chemical structure and bonding. The scope of the series spans the entire Periodic Table …

Density functional theory (DFT) is today the unchallenged tool for routinely obtaining
molecular information on chemical stability, reactivity, and electronic structure across the …

Coordination compounds, alternatively called complexes, are systems where metal ions (d-
type transition elements or the f-elements, lanthanides and actinides) are linked to …