This review introduces the development and application of a multiscale approach to assess
the charge mobility for organic semiconductors, which combines quantum chemistry, Kinetic …

Conspectus Over the past five decades, significant progress has been made in the field of
anion recognition with a diverse variety of synthetic receptors because of the fundamental …

Heretofore disconnected experimental observations are combined with a theoretical study to
develop a model of the chemical composition of the edges of graphene sheets in both flat …

Computer-aided drug screening by molecular docking, molecular dynamics (MD) and
structural–activity relationship (SAR) can offer an efficient approach to identify promising …

Three antipyrine derivatives of o-, m-and p-chlorobenzylideneaminoantipyrines were
characterized by spectral techniques and density functional calculations. The optimized …

Organic electrode materials possess many advantages such as low toxicity, sustainability,
and chemical/structural tunability toward high energy density. However, to compete with …

Certain molten complexes of Li salts and solvents can be regarded as ionic liquids. In this
study, the local structure of Li+ ions in equimolar mixtures ([Li (glyme)] X) of glymes (G3 …

Redox-active covalent organic frameworks (COFs) are considered to be promising cathode
materials for various secondary batteries. In particular, the combination of building blocks …

Drug delivery systems with controlled release have been considered important tools for the
treatment of various diseases. The efficacy of the drug can be enhanced by increasing its …

Phenolic acids and derivatives have potential biological functions, however, little is known
about the structure-activity relationships and the underlying action mechanisms of these …