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Hydrogen-bonded organic frameworks: design, structures and potential applications
Hydrogen-bonded organic frameworks (HOFs), a new type of porous material following the metal-organic frameworks (MOFs), covalent organic frameworks (COFs), etc., have emerged as one of the promising candidates in diverse potential applications. In this highlight, we summarize the key progress of the...

On the possibility of an Eley–Rideal mechanism for ammonia synthesis on Mn6N5+x (x = 1)-(111) surfaces
Recently we reported an Eley–Rideal/Mars–van Krevelen mechanism for ammonia synthesis on cobalt molybdenum nitride (Co3Mo3N). In this mechanism hydrogenation of activated dinitrogen occurs directly from the gas phase in a low barrier step forming a hydrazinylidene intermediate [[double bond, length...

Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box
Static electricity is central to many day-to-day practical technologies, from separation methods in the recycling of plastics to transfer inks in photocopying, but the exploration of how electrostatics affects chemical bonding is still in its infancy. As shown in the Companion Tutorial, the presence...

Protein-protein interactions of Human Glyoxalase II: findings of a reliable docking protocol
Glyoxalase II (GlxII) is an antioxidant glutathione-dependent enzyme, which catalyzes the hydrolysis of S-D-lactoylglutathione to form D-lactic acid and glutathione (GSH). The last product is the most important thiol reducing agent present in all eukaryotic cells that have mitochondria and chloropla...

‘AND’ based fluorescence scaffold for the detection of ROS/RNS and a second analyte
Biological processes often require more than one chemical species to achieve the desired outcome. Traditionally, fluorescence probes have focused on the detection of a single biomarker for a specific process. In this work, we set out to develop a number of fluorescence probes that enable the detecti...

Impacts of the Mn-ion in the ZnSe Passivation on Electronic Band Structure for High Efficiency CdS/CdSe Quantum Dots Solar Cells
The surface passivation in quantum dot sensitized solar cells (QDSSCs) plays a very important role in preventing surface charge recombination and thus enhancing the power conversion efficiency (PCE). ZnSe passivation with dopant in CdS/CdSe co-sensitized QDSSCs has been demonstrated an effective way...

Correlation between grafted nanoparticle-matrix polymer interface wettability and slip in polymer nanocomposites.
Controlling and understanding the flow properties of polymer nanocomposites (PNC) is very important in realising their potential for various applications. In this study we report molecular dynamics simulation studies of slip between a rotating polymer-grafted nanoparticle and the surrounding free li...

“Tubular J-Aggregates of a New Thiacarbocyanine Cy5 Dye for the Far-red Spectral Region – A Spectroscopic and Cryo-Transmission Electron Microscopy Study”
The aggregation behavior of a phenol-substituted thiacarbocyanine Cy5 dye (5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-3H-benzothiazol-2-ylidene]-3-phenyl-penta-1,3-dienyl]-3-(4-sulfo¬butyl)-benzothiazol-3-ium hydroxide, inner salt, triethylammonium salt) in aqueous solution is investigated using stead...

Ab initio theory of noble gas atoms in bcc transition metals
Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe). Our charge density analysis...

Towards a general acid-based method for the determination of gold in ore samples by inductively-coupled plasma-mass spectrometry (ICP-MS), together with an investigation of solvent extraction of gold for analytical determination by microwave-induced plasma-atomic emission spectrometry (MIP-AES)
In this paper, we explore a variety of aqueous digestion techniques for the determination of gold, in a wide variety of mineral matrices. These include feldspar, basalt, pyrites, and other gold-containing minerals. The acid-based digestion methods compete effectively with fire assay to deliver accur...

Molecular Dynamics Simulations of Ammonium/Phosphonium-based Protic Ionic Liquids: Influence of Alkyl to Aryl group
The variation of center atom in cation from N to P-atom lead to improved physio-chemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications. We present atomistic simulations study to compare the effect of alkyl or aryl group on trioctylammonium triflate ([HN(Oc...

Phenylene-bridged cross-conjugated 1,2,3-trisilacyclopentadienes
1,2,3-Trisilacyclopentadienes are obtained from the reactions of cyclotrisilene c-Si3R4 (R = iPr3C6H2) with phenyl and diphenyl acetylene, respectively. With 1,4-diethynyl benzene the cross-conjugated bridging of two of the Si3C2 cycles by a para-phenylene linker is achieved. UV/Vis spectroscopy ind...

Emerging Investigator Series: Sunlight Photolysis of 2,4-D Herbicides in Systems Simulating Leaf Surfaces
Pesticides are commonly applied on foliage, forming dry deposits on the leaf cuticular wax. However, their photochemical transformation in this lipophilic environment is much less understood compared with that in surface water. In this work, sunlight photolysis of six chlorinated phenoxyacetic acid ...

Quantifying vapor transfer into evaporating ethanol drops in humid atmosphere
The effect of ambient temperature and relative humidity on the dynamics of ethanol drop evaporation is investigated. Although drop evaporation of mixtures and pure fluids has been extensively studied, very little is known about the transition from pure fluid to a binary mixture following transfer of...

Viscous field-aligned water exhibits cubic-ice-like structural motifs
Strong electric fields are known to greatly accelerate the freezing of water in molecular dynamics simulations, and have also been shown to affect the thermodynamics of the phase transition. In this work, a mechanistic explanation for field-induced crystallization of water is presented. Due to the c...


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