We summarize here the research advances on the reactivity of metal clusters. After a simple
introduction of apparatuses used for gas-phase cluster reactions, we focus on the reactivity …

Glaucomatous optic neuropathy implies loss of retinal ganglion cells, including their axons,
and a major tissue remodeling, especially in the optic nerve head. Although increased …

An alternative response function, based on the dual descriptor in terms of Koopmans'
approximation, is hereby proposed for the description of chemical reactivity in systems with …

Because of its acute toxicity and high mobility, the hexavalent chromium [Cr (VI)] found in
wastewater is a risk to the environment. In this study, activated carbon was produced from …

In this work an alternative to the analysis of the Fukui function will be presented and
compared with the traditional condensed function. The topological analysis allows us to …

The prediction of reactivity is one of the long‐standing objectives of chemistry, contributing to
enforce the link between theory and experiment. In particular, the regioselectivity of aromatic …

The interactions between phosphorene nanosheets (PNSs) and 5-fluorouracil (FLU) were
explored using the density functional theory (DFT) method and molecular dynamics (MD) …

The adsorption and dissociation of molecular O2 on copper clusters of varying size and
morphology (Cu n with n= 3–8, 13, and 38 atoms) has been systematically investigated …

The use of CO 2 to produce methanol is a reaction of growing interest, where bimetallic Cu-
M catalysts become relevant as an alternative to the known Cu/Zn/Al 2 O 3 catalyst …

In this work we analyze CO binding on small neutral copper clusters, Cu n (n= 1− 9).
Molecular structures and reactivity descriptors of copper clusters are computed and …