Following the history of organic chemistry, studies on relations between chemical (and later
physicochemical) properties and the structure of chemical species in question are the heart …

We sketch the basic principles of natural bond orbital (NBO) theory, including critical
discussion of its relationship to alternative bonding concepts and selected illustrations of its …

Modern quantum chemistry can make quantitative predictions on an immense array of
chemical systems. However, the interpretation of those predictions is often complicated by …

Abstract Cyclic ether, such as 1, 3‐dioxolane (DOL), are promising solvent for low‐
temperature electrolytes because of the low freezing point. Their use in electrolytes …

The hydrogen bond enhanced halogen bond (HBeXB) has recently been used to effectively
improve anion binding, organocatalysis, and protein structure/function. In this study, we …

Forcing a priori tetracoordinate atoms into planar configuration represents a promising
concept for enhanced reactivity of p-block element-based systems. Herein, the synthesis …

Numerous studies on nitro group properties are associated with its high electron-
withdrawing ability, by means of both resonance and inductive effect. The substituent effect …

It is common to introduce electron-donating or electron-withdrawing substituent groups into
functional conjugated molecules (such as dyes) to tune their electronic structure properties …

Carbon-based quantum dots (QDs) exhibit unique photoluminescence due to size-
dependent quantum confinement, giving rise to fascinating full-color emission properties …

The application of ab initio and DFT computational methods at six different levels of theory
(MP2/cc-pVDZ, MP2/aug-cc-pVTZ, B3LYP/cc-pVDZ, B3LYP/aug-cc-pVTZ, M06/cc-pVDZ …