Modeling of electrode surface is interesting and important in electroanalysis for
understanding their quantum electrochemical properties. We have modeled the TX-100 …

In the present work, the density-functional theory calculations were performed on C 20
hydroxylated fullerene. B3LYP functionals with 6-31G (d, p) basis set were utilized to gain …

Abstract Analysis of local reactivity through f−, f° and f+ Fukui functions was performed for
(La, Ce, Y, Sc, Gd, Nd, Eu, Tm and Yb)@ C 82− C 2 v (9) mono-endohedral fullerenes. A …

Analytic Fukui functions calculated at a first-principles level are combined with experimental
p K a values and the calculation of tautomerization energies to obtain the effective …

Buckminsterfullerene C 60 is proposed as a radical sponge for scavenging reactive oxygen
species such as the hydroxyl radical• OH. Reaction energies are calculated using density …

The electronic Fukui functions are calculated analytically as the linear response of molecular
electronic density with respect to changes on orbital occupation numbers. The dual …

The good performance of a photovoltaic device requires fitting a series of parameters related
to electronic structure of materials. Since it is well-known that fullerenol is an excellent …

Antiradical capacity of endohedrally and exohedrally functionalized C 80-I h fullerene is
analyzed. Electrodonating and electroaccepting powers were calculated for 18 previously …

Abstract Model quantum chemical calculations are carried out for the relative populations of
two low-energy C60 (OH) 32 isomers at moderate temperatures, consistently using both …

Advances in Quantum Chemistry, Volume 88 presents the latest ongoing research at the
forefront of Electronic structure theory. Chapters in the updated release include Spin …