Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …

Using simple functionals of the electron density to appreciate and quantify molecular
structure and chemical reactivity properties is a recent endeavor in density functional theory …

Synthetic transmembrane anion transporters (anionophores) have potential as tools for
biomedical research and as therapeutic agents for diseases associated with anion-channel …

A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the
prediction of the fate of organic compounds in the environment from their molecular …

Herein we disclose the results of our investigations regarding the interactions between the
biologically relevant nitrate oxoanion and several “two-wall” aryl-extended calix [4] pyrroles …

Benchmark quantum calculations of proton affinities and gas-phase basicities of molecules
relevant to biochemical processes, particularly acid/base catalysis, are presented and …

One of the most important physicochemical properties of small molecules and
macromolecules are the dissociation constants for any weakly acidic or basic groups …

The unique technical merits of aqueous zinc-ion batteries (AZIBs) have attracted significant
interest in the development of grid-scale energy storage technologies in the past decade …

Improving the photoswitching rate and robustness of photochromic molecules in bulk solids
is paramount for practical applications but remains an on‐going challenge. Here, we …

Integration of photoactive and lithium storing units into a single cathode endows it with
notable capacity in the presence of suitable light. However, the interfacial effect between the …