The development and optimization of high‐performance anode materials for alkali metal ion
batteries is crucial for the green energy evolution. Atomic scale computational modeling …

Carbon nanotubes (CNTs) promise to advance a number of real-world technologies. Of
these applications, they are particularly attractive for uses in chemical sensors for …

Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …

The past 20 years have witnessed a renaissance of dye chemistry, moving from traditional
colorant research toward functional materials. Different from traditional colorant research …

Heterogeneous single-site catalysts consist of isolated, well-defined, active sites that are
spatially separated in a given solid and, ideally, structurally identical. In this review, the …

The isolation of graphene in 2004 from graphite was a defining moment for the “birth” of a
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …