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The energy of conduction and valence band edges are key to performance of a photocatalysts but there are discrepancies in their experimentally measured values. Here the authors predict the band edge position of variety of transition metal oxides using first-principle density functional theory.
There are several structural motifs commonly reported for polycatenanes although radial polycatenanes remain poorly studied. Here, the authors report the facile synthesis of cyclodextrin based radial polycatenanes composed of more than ten rings via a polypseudorotaxane intermediate.
MitoNEET is an iron-sulfur protein found in the outer mitochondrial membrane and implicated in several metabolic disorders. Here the crystal structure of mitoNEET with a bound sulfonamide ligand is reported and used to design new mitoNEET ligands.
The efficient biocatalytic processing of cellulose is a longstanding goal. Here, an ancient endogluconase is recreated using ancestral sequence reconstruction and the basis for its thermal stability and favourable catalytic properties are probed computationally.
The decomposition of sulfuric acid molecule in the stratosphere contributes to the depletion of ozone layer and therefore requires improved understanding. Here the authors present a theoretical approach to understand the sulfuric acid loss mechanism of potential atmospheric significance.
Spirooxindoles are synthetic targets of wide interest. Here a diastereoselective aldol-oxa-cyclisation cascade affords spirocyclic pyrans with high stereoselectivity.
Current non-nucleoside reverse transcriptase inhibitors can be limited by poor solubility and hence bioavailability. Here, bioisosteric replacement from a known lead compounds yields new, active candidates with improved aqueous solubility.
Molecular dynamics simulations complement experimental approaches to membrane dynamics but struggle to model diacylglycerols. Here a coarse-grained molecular dynamics model for diacylglycerols is described, which can quantitatively reproduce key experimental parameters and offers insight into the dynamics of these lipids.able
Selective oxidation of methane in zeolites is economical but the details of the responsible active sites are still unclear. Here the introduction of divalent transition metal cations into the zeolite matrix generates alpha-oxygen atoms which are active species for catalytic methane oxidation.
It is important to screen potentially polymorphic systems during pharmaceutical development. Here, the authors demonstrate computational crystal structure prediction analysis which is capable of identifying the late appearing low-solubility polymorph of rotigotine without prior information.
Trifluoromethyl diazomethane is a versatile reagent with a variety of applications. Here its 1,3-dipolar cycloaddition across internal and terminal alkynes is shown to provide an efficient route to trifluoromethyl-substituted pyrazoles, including derivatives of marketed drugs, natural products, and bioactive heterocycles.
Liquid organic hydrogen carriers such as N-heterocyclic compounds are interesting hydrogen vectors which could exploit existing infrastructure. Here, the authors report a mesoporous palladium-alumina catalyst system capable of dehydrogenating four different N-heterocycles with negligible activity loss over five runs.
Capacity fading and electrochemical polarization pose barriers to the commercial use of lithium-sulfur batteries. Here the authors show improved charge polarization and electrochemical performance in a surface oxidized quantum-dot-size titanium nitride embedded within a highly ordered mesoporous carbon matrix.
Glucose is a promising feedstock for hydrogen production but the existing microbial reactors are expensive and suffer from low efficiencies. Here, the authors show an improved self-powered liquid catalyst fuel cell with a polymer-exchange membrane and polyoxometalate to catalyse glucose to hydrogen.
Bipyridine derivatives have been shown to control the self-assembly of amyloid-derived dipeptides. Here the authors show that 4,4'-bipyridine inhibits the formation of amyloid-like beta-sheet assembly by Fmoc-protected diphenylalanine, prompting a reorganisation to helical structure, and characterise the transition pathway.
Designing systems to drive endergonic reactions using light as an energy source is a major challenge. Here a photoswitchable ligand is used to generate unstable cyclic tetravanadate species in solution.
The photomagnetic switching of metal-free liquid-crystalline materials can be important in material design but achieving reversibility is a challenge. Here the authors show phase transition directly from a chiral smectic phase to an isotropic liquid phase triggered by three different external stimuli.
Photoluminescent quantum dots are an important technology but can exhibit undesirable intermittent quenching of the photoluminescence. Here, a combination of NMR techniques with XPS and simulations are used to describe the surface coverage of ligands on CdSe nanoparticles and to relate the blinking dynamics to the local dielectric environment.
Functional multilayer coatings are typically obtained by layer-by-layer deposition of desired molecules. Here spin-coating a solution of chitosan-surfactant vesicles onto silica provides a one-step method to obtain stable multilayer surface coatings with tunable thickness.
Metal oxidation state in complex actinide oxides may have drastic effects on material properties. Here, the authors use a range of techniques to analyse U1−yAmyO2±x and find that while multiple cations are present the fluorite structure is maintained albeit with complex defects in the oxygen sublattice.