In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

The powerful independent gradient model (IGM) method has been increasingly popular in
visual analysis of intramolecular and intermolecular interactions in recent years. However …

Graphically revealing interaction regions in a chemical system enables chemists to quickly
recognize where significant interactions have formed. Reduced density gradient (RDG) has …

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 …

Given that bromine possesses similar properties but extra merits of easily synthesizing and
polarizing comparing to homomorphic fluorine and chlorine, it is quite surprising very rare …

Recently, an intriguing all-carboatomic ring, cyclo [18] carbon, was observed in the
condensed phase for the first time, and it quickly attracted widespread attention. In this …

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 …

This work studies the underlying nature of H‐bonds (HBs) of different types and strengths
and tries to predict binding energies (BEs) based on the properties derived from wave …

An electron density (ED)-based methodology is developed for the automatic identification of
intermolecular interactions using pro-molecular density. The expression of the ED gradient …