This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal‐
organic frameworks or biological macromolecules involve complex architectures and a large …

The process of recycling poly (ethylene terephthalate)(PET) remains a major challenge due
to the enzymatic degradation of high-crystallinity PET (hcPET). Recently, a bacterial PET …

Luminescent complexes of heavy metals such as iridium, platinum, and ruthenium play an
important role in photocatalysis and energy conversion applications as well as organic light …

Urate, the physiological form of uric acid and a potent antioxidant in serum, plays a pivotal
role in scavenging reactive oxygen species. Yet excessive accumulation of urate, known as …

The electrochemical instability of ether-based electrolyte solutions hinders their practical
applications in high-voltage Li metal batteries. To circumvent this issue, here, we propose a …

Conjugated polymers have sparked much interest as photocatalysts for hydrogen
production. However, beyond basic considerations such as spectral absorption, the factors …

Abstract Coronavirus Disease-2019 (COVID-19), a viral disease caused by severe acute
respiratory syndrome coronavirus-2 (SARS-CoV-2) was declared a global pandemic by …

Abstract Structure-based virtual screening plays an important role in drug discovery and
complements other screening approaches. In general, protein crystal structures are …