The solvent plays an important role in many chemical reactions, especially charge transfer
where there is typically a substantial change in electronic distribution between the initial and …

In mixed-valence (MV) systems essentially identical, more or less electronically coupled,
redox centres are brought into formally different oxidation states by removal or addition of an …

Two independent methods are presented for the nonperturbative calculation of the
electronic coupling matrix element (H ab) for electron transfer reactions using ab initio …

The electronic matrix element coupling a ground and charge-transfer excited state can be
calculated from the energy intensity of the appropriate charge-transfer transition. An …

Publisher Summary This chapter discusses the theory of mixed-valence systems and theory
of electron exchange. In the case of strong coupling, for which it is no longer appropriate to …

UV− visible spectra, emission spectra, and RuIII/II reduction potentials have been measured
for cis-[Ru (bpy) 2 (py)(CN)]+(bpy is 2, 2 '-bipyridine; py is pyridine), cis-Ru (bpy) 2 (CN) …

Possible molecular implementations of quantum-dot cellular automata (QCA) with mixed-
valence ruthenium complexes are discussed. A study of the geometric and electronic …

The method for calculating solvent shifts (ie, the changes Δν in the absorption or emission
frequency on going from gas phase to solution) on metal-toligand charge transfer (MLCT) …

Quantum-chemical methods are applied to study the nature of the excited states relevant in
the photophysical processes (absorption and emission) of a series of polyazaaromatic …

This work brings to a focus a series of papers concerning the modeling of solvent shifts in
systems in which specific solute− solvent interactions such as hydrogen bonding occur: we …