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 …

Chromoproteins are a class of delicate natural compounds that elegantly complex
photosensitive species with proteins and play a central role in important life processes, such …

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 …

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 …

Polymeric materials exhibiting room temperature phosphorescence (RTP) show a promising
application potential. However, the conventional ways of preparing such materials are …

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 …

The global spread of antibiotic resistance genes (ARGs) has wreaked havoc with the
treatment efficiency of antibiotics and, ultimately, anti-microbial chemotherapy, and has been …

Intrinsic dual-emission (DE) of gold nanoclusters in the near-infrared (NIR) are fascinating
for fundamental importance and practical applications, but their synthesis remains a …

Chemists often use statistical analysis of reaction data with molecular descriptors to identify
structure-reactivity relationships, which can enable prediction and mechanistic …