The development of catalytic methodologies involving the formation of C–C bonds to enable
the generation of cyclic systems constitutes a field of great relevance in synthetic organic …

Within the context of reactivity descriptors known in conceptual DFT, the linear response
function (χ (r, r′)) remained nearly unexploited. Although well known, in its time dependent …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

Aromaticity is a central chemical concept widely used in modern chemistry for the
interpretation of molecular structure, stability, reactivity, and magnetic properties of many …

Publisher Summary Electron localization function (ELF) helps in understanding the empirical
concept of electron localization, specially the pair electron localization in the spirit of Lewis …

The vibrational motions of a molecule in its equilibrium or during a chemical reaction provide
a wealth of information about its structure, stability, and reactivity. This information is hidden …

Thomʼs catastrophe theory applied to the evolution of the topology of the electron
localization function (ELF) gradient field constitutes a way to rationalize the reorganization of …

The lack of reference aromatic systems in the realm of inorganic aromatic compounds
makes the evaluation of aromaticity in all-metal and semimetal clusters a difficult task. To …

In this work we present a 2-fold approximation for the calculation of the electron localization
function (ELF) which avoids the use of the two-particle density (2-PD). The first …

Two Diels− Alder type reactions, ie, normal electron demand (NED) between 1, 3-butadiene
(BD) and acrolein (Acr) and inverse electron demand (IED) between 2, 4-pentadienal (PDA) …