An anisotropic charge distribution on individual atoms, such as σ-holes, may strongly affect
the material and structural properties of systems. However, the spatial resolution of such …

Locality in physical space is critical in understanding chemical reactivity in the analysis of
various phenomena and processes in chemistry, biology, and materials science, as …

Here we present a novel methodology to measure the alkaline stability of anion conducting
polymers to be used as anion exchange membranes and anion exchange ionomers for fuel …

Halogen bond has attracted a great deal of attention in the past years for hit-to-lead-to-
candidate optimization aiming at improving drug-target binding affinity. In general, heavy …

Using four different benchmark sets of molecular crystals, we establish the level of
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …

Two trigonal prismatic metallacages 1 and 2 bearing triphenylamine and anthracene
moieties are designed and synthesized to fabricate artificial light-harvesting systems (LHSs) …

Parasitic reactions of electrolyte and polysulfide with the Li-anode in lithium sulfur (Li–S)
batteries lead to the formation of solid-electrolyte interphase (SEI) layers, which are the …

We report here a comprehensive computational analysis of the mechanisms of the
photoredox-nickel-HAT (HAT: hydrogen atom transfer) catalyzed arylation and alkylation of α …

Thermally activated delayed fluorescence (TADF) has been explored actively in luminescent
organic materials. Yet, realizing such TADF‐active, multifunctional emitters with high …

LNiII (Ar) X (L= bipyridine-type ligand; X= Br and Cl) complexes are fundamental
intermediates in photoredox-Ni catalysis for the activation of Csp3–H bonds in Csp3–Csp2 …