Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation
transforms into two triplet excited states. As such, it constitutes an exciton multiplication …

Aromaticity cannot be measured directly by any physical or chemical experiment because it
is not a well-defined magnitude. Its quantification is done indirectly from the measure of …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

The electrocatalytic oxygen reduction and evolution of molecular oxygen, known as oxygen
electrocatalysis, is one of the most important reactions that are central to a range of energy …

Abstract cyclo [18] carbon is an all-carboatomic ring observed recently in experiment.
Inspired by the distinctive feature in structure and bonding nature, we explored …

The characteristic of π electrons has a crucial role in determining various properties of
chemical systems, such as reactivity, aromaticity and spectroscopy. There are a large …

Few concepts are as frequently used as aromaticity in the current chemical literature. 1 This
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …

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) …

Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …

Abstract Analysis of the chemical bonding in the position space, instead of or besides that in
the wave function (Hilbert) orbital space, has become increasingly popular for crystalline …