This contribution explains how the topological methods of analysis of the electron density
and related functions such as the electron localization function (ELF) and the electron …

Electronic delocalization is invoked in many textbooks as the driving force of several
fundamental phenomena such as conjugation, hyperconjugation, and aromaticity. These …

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are:(1)
Calculating and visualizing real space function, such as electrostatic potential and electron …

The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …

Two-dimensional graphene-like materials, namely MXenes, have been proposed as
potential materials for various applications. In this work, the reactivity and selectivity of four …

The novel functional electron localizability indicator is a useful tool for investigating chemical
bonding in molecules and solids. In contrast to the traditional electron localization function …

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 …

We present a comprehensive reaction mechanism for the benzyne formation through the 1,
2-di-iodobenzene photolysis, a topic of major interest in organic synthesis. Our findings …

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron
localization function (ELF) has proven to be highly valuable in interpreting a broad range of …

In this study, we revealed the significance of chemical bonding for the photochemically
induced mechanism of 2‐phenyl tetrazole derivatives generating nitrile imines. The …