This article presents a new type of push–pull charge transfer complex, viz., a spiro-locked N-heterocycle-fused zinc porphyrin, ZnP-SQ, that is shown to undergo excited state charge separation, which is enhanced by axial F⁻ binding to the Zn center. Spectroelectrochemical studies are used to identify the spectra of charge separated states and charge separation upon photoexcitation of ZnP is established.

Article presenting research where twenty clusters of the general formula [(μ-H)₂Ru₃(μ₃-S)(CO)₇(μ-P–P*)] (P–P* = chiral diphosphine of the ferrocene-based Walphos or Josiphos families) have been synthesised and characterised.

Article modeling Metal-based bifunctional methane activators using density functional theory. The research yields insight into possible avenues for bio-inspired methane activators.

Article presenting the calculation of the vapour pressure of organic molecules at 298.15 K using a commonly applicable computer algorithm based on the group-additivity method. The standard entropy of vaporization ΔS°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error σ of 8.14 J/mol/K and a medium absolute deviation of 4.68%.

This article shows that a bilayer of 2H-MoS₂ is an orbital Hall insulator that exhibits a sizeable orbital Hall effect in the absence of both spin and valley Hall effects. The results are based on density functional theory and low-energy effective model calculations and strongly suggest that bilayers of TMDs are highly suitable platforms for direct observation of the orbital Hall insulating phase in two-dimensional materials.

Article uses acid-resistant metal-organic framework nanoparticles (UiO-68-NH2) to encapsulate sufficient insulin and decorated the exterior with targeting proteins (transferrin) to realize highly efficient oral insulin delivery.

Data management plan for the grant "Functional Porous Organic Polymers as Advanced Decontamination Materials for Water Purification." This project seeks to develop and deploy a new class of porous organic polymers which have high capacity and selectivity to rapidly remove heavy metal contaminants well below parts per million level standards set by the Environmental Protection Agency. The project will engineer porosity and surface chemistry of porous organic polymers to clean inorganic heavy metal contaminants from both surface water and wastewater. Porous organic polymers are robust, chemically and thermally stable, scalable, and modular, with very high surface area. The modularity of these polymers allows for a molecular-level tuning of the pore structure and surface chemistry that allows for engineered site-specificity of binding sites that target the heavy metal contaminants. Recent data shows these new materials offer a significant increase in capacity relative to benchmark materials, with a rapid removal of mercury and other heavy metal ions. This project will advance the concept by exploring rational design of these porous polymers with different topologies by customizing the monomer with various binding groups. The objectives of the project include design, synthesis, and characterization, followed by assessment of these materials to remove inorganic contaminants …

Article discusses how rate coefficients, k, for the gas-phase Cl + Furan-2,5-dione (C4H2O3, maleic anhydride) reaction were measured over the 15–500 torr (He and N2 bath gas) pressure range at temperatures between 283 and 323 K. An atmospheric degradation mechanism for C4H2O3 is proposed based on the observed product yields and theoretical calculations of ring-opening pathways and activation barrier energies at the CBS-QB3 level of theory. This is the accepted manuscript version of the published article.

Article reports on singlet oxygen sensitization involving a class of hemiquinonoid-substituted resorcinarenes prepared from the corresponding 3,5-di-t-butyl-4-hydroxyphenyl-substituted resorcinarenes.

Article presenting results from a study where a new gold(I)-vinylimidazolate CTC, 1, was prepared and the formation of highly emissive sandwich adducts with the soft metal cations Cu+, Ag+, and Tl+, 2–4, respectively, was investigated.

Article presenting research that obtained a new Au(I) CTC bearing the 1-vinylimidazolate ligand and furthered the controllable synthetic pathway to afford heterometallic sandwich-like clusters.

Article discusses how the immobilization of biomolecules into porous materials could lead to significantly enhanced performance in terms of stability towards harsh reaction conditions and easier separation for their reuse. To gain insights into the spatial arrangement of biomolecules within the nanopores, the authors used in situ small-angle neutron scattering (SANS) to probe deuterated green fluorescent protein (d-GFP) entrapped in a mesoporous MOF.

Article describes how complexes with closed-shell (d10–d10) interactions have been studied for their interesting luminescence properties in organic light-emitting diode (OLED) devices. The present computational study aims at understanding the chemical bonding/interactions in a series of molecules with unusually short metal–metal bond distances between monovalent coinage-metal (d10–d10) centres.

Article describes how covalent organic frameworks (COFs) represent an emerging class of organic photocatalysts. The authors use reticular chemistry to construct a family of isoreticular crystalline hydrazide-based COF photocatalysts, with the optoelectronic properties and local pore characteristics of the COFs modulated using different linkers.

Article performing and analyzing two-layer high-throughput calculations.

Article using first-principles simulations to predict room temperature ferroelectricity in a representative of the formate family, [NH₂NH₃][Co(HCOO)₃].