Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

The electronic structure of a family of bis (imino) pyridine iron dihalide, monohalide, and
neutral ligand compounds has been investigated by spectroscopic and computational …

A multireference configuration interaction (MR-CI) based method (S pectroscopy OR iented
CI, SORCI) is proposed to calculate energy differences between several electronic states of …

Closing a gap in the literature, this volume is intended both as an introductory text at
postgraduate level and as a modern, comprehensive reference for researchers in the field …

This paper reports a detailed theoretical study of the interaction between a central low-spin
d8 nickel ion and two N, N-coordinating diiminobenzosemiquinonate (1-) ligands in a …

Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from
ab initio configuration interaction (CI) calculations using the difference dedicated CI …

Most interpretations of the magnetic coupling J between two unpaired electrons rest upon
simple valence models that involve essentially the ferromagnetic direct exchange …

We present a study concerning the effect of the on site dd Coulomb interaction energy U on
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …

The reaction of three different 1-phenyl and 1, 4-diphenyl substituted S-
methylisothiosemicarbazides, H2 [L1-6], with Ni (OAc) 2⊙ 4H2O in ethanol in the presence …

The structural dependence of the coupling constant in a series of [L3Cu (μ-C2O4) CuL3] 2+
complexes is analyzed by means of ab initio difference-dedicated configuration interaction …