Real-space imaging of anisotropic charge of σ-hole by means of Kelvin probe force microscopy
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 …
the material and structural properties of systems. However, the spatial resolution of such …
Describing chemical reactivity with frontier molecular orbitalets
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 …
various phenomena and processes in chemistry, biology, and materials science, as …
Effect of water on the stability of quaternary ammonium groups for anion exchange membrane fuel cell applications
DR Dekel, M Amar, S Willdorf, M Kosa… - Chemistry of …, 2017 - ACS Publications
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 …
polymers to be used as anion exchange membranes and anion exchange ionomers for fuel …
Halogen bond: its role beyond drug–target binding affinity for drug discovery and development
Z Xu, Z Yang, Y Liu, Y Lu, K Chen… - Journal of chemical …, 2014 - ACS Publications
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 …
candidate optimization aiming at improving drug-target binding affinity. In general, heavy …
Accurate lattice energies for molecular crystals from experimental crystal structures
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 …
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …
Anthracene–triphenylamine-based platinum (II) metallacages as synthetic light-harvesting assembly
Two trigonal prismatic metallacages 1 and 2 bearing triphenylamine and anthracene
moieties are designed and synthesized to fabricate artificial light-harvesting systems (LHSs) …
moieties are designed and synthesized to fabricate artificial light-harvesting systems (LHSs) …
In situ chemical imaging of solid-electrolyte interphase layer evolution in Li–S batteries
MI Nandasiri, LE Camacho-Forero… - Chemistry of …, 2017 - ACS Publications
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 …
batteries lead to the formation of solid-electrolyte interphase (SEI) layers, which are the …
Mechanistic Insight into the Photoredox-Nickel-HAT Triple Catalyzed Arylation and Alkylation of α-Amino Csp3–H Bonds
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 …
photoredox-nickel-HAT (HAT: hydrogen atom transfer) catalyzed arylation and alkylation of α …
Intramolecular through‐space charge transfer based TADF‐active multifunctional emitters for high efficiency solution‐processed OLED
B Li, Z Yang, W Gong, X Chen… - Advanced Optical …, 2021 - Wiley Online Library
Thermally activated delayed fluorescence (TADF) has been explored actively in luminescent
organic materials. Yet, realizing such TADF‐active, multifunctional emitters with high …
organic materials. Yet, realizing such TADF‐active, multifunctional emitters with high …
The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds
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 …
intermediates in photoredox-Ni catalysis for the activation of Csp3–H bonds in Csp3–Csp2 …