In this review, we present a summary of the research work performed so far using high
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …

Approximately one-half of all known protein crystal structures in the protein data bank (PDB)
contain metal ion cofactors, which play vital roles in charge neutralization, structure, and …

Modern electrochemical energy conversion devices require more advanced proton
conductors for their broad applications. Phosphonated polymers have been proposed as …

Sanguinarine is an alkaloid studied in the treatment of cancer cell proliferation. Found in
several plants with Argemone mexicana Linn, the plant is used in traditional medicine from …

This paper describes the nature of the hydrogen bond (HB), B:---H–A, using valence bond
theory (VBT). Our analysis shows that the most important HB interactions are polarization …

Despite the widespread popularity of scaled harmonic frequency calculations to predict
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …

The deployment of nonaqueous redox flow batteries for grid-scale energy storage has been
impeded by a lack of electrolytes that undergo redox events at as low (anolyte) or high …

The unusual solid‐state nonplanarity seen in the X‐ray structures of the [N] phenylenes (an
example is shown here) is shown to be most likely the result of crystal‐packing‐induced …

This Article revisits the “Definition of the Halogen Bond (IUPAC Recommendations
2013)”[Desiraju, GR Pure Appl. Chem. 2013, 85 (8), 1711–1713], recommendations that fail …

Aryl diazonium salts are ubiquitous building blocks in chemistry, as they are useful radical
precursors in organic synthesis as well as for the functionalization of solid materials. They …