Several levels of density functional theory, ie, various combinations of exchange-correlation
functionals and basis sets, have been employed to compute equilibrium geometries for a …

Applications of redox processes range over a number of scientific fields. This review article
summarizes the theory behind the calculation of redox potentials in solution for species such …

In the last decade, planar chiral ferrocenes have attracted a growing interest in several
fields, particularly in asymmetric catalysis, medicinal chemistry, chiroptical spectroscopy and …

In this paper we present a parallel adaptation of a highly efficient coupled-cluster algorithm
for calculating coupled-cluster singles and doubles (CCSD) and coupled-cluster singles and …

We have analyzed metal–ligand bonding in metallocenes using density functional theory
(DFT) at the OPBE/TZP level. This level of theory was recently shown to be the only DFT …

Experimental charge densities for (C5H5) Mn (CO) 3 (2),(η6-C6H6) Cr (CO) 3 (3), and (E)-
{(η5-C5H4) CF CF (η5-C5H4)}(η5-C5H5) 2Fe2 (4) have been obtained by multipole …

The accurate first-principles calculation of relative energies of transition metal complexes
and clusters is still one of the great challenges for quantum chemistry. Dense lying electronic …

Fingerprinting in the infrared (IR) spectral region of 450–500 cm− 1 of ferrocene is
discovered to be a sensitive way to differentiate the eclipsed (D5h) and staggered (D5d) …

A new family of (range-separated) hybrid functionals is presented that corrects several of the
shortcomings of the recently reported SSB-D functional. The new functionals include …

A generic definition of oxidation state (OS) is formulated:“The OS of a bonded atom equals
its charge after ionic approximation”. In the ionic approximation, the atom that contributes …