The molecular electrostatic potential (MESP) V (r) data derived from a reliable quantum
chemical method has been widely used for the interpretation and prediction of various …

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 …

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 …

High efficiency organic solar cells (OSCs) based on A‐DA′ D‐A type small molecule
acceptors (SMAs) were mostly fabricated by toxic halogenated solvent processing, and …

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 …

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 …

Since its introduction by August Kekulé in 1865, 1 the concept of aromaticity has been
continuously conquering new territories in chemistry (refs 2-20 are only a small fraction of …

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 …