This article reports on the reanalysis of reported calculations on solubility data of 2-chloro-3-(trifluoromethyl)pyridine in binary ethanol + 1-propanol solvent mixtures at various temperatures, and several additional points regarding the correlations.

Article discussing further analyses of the recent report (by Sandeepa et al.) on the solubility of benzoic acid in six monosolvents (i.e. tributyl phosphate, diacetone alcohol, methyl-n-propyl ketone, methyl acetate, amyl acetate, and isooctane) and five binary systems (i.e. ethanol + hexane, isopropyl alcohol + hexane and chloroform + hexane, acetone + hexane, and acetone + water) along with some numerical analyses. The reported calculations have been reanalyzed based on combined nearly ideal binary solvent/Redlich-Kister, the modified Wilson model, general single model, Jouyban–Acree model and Jouyban–Acree–van’t Hoff model. The investigated models provide good estimation of the solubility behavior of benzoic acid in the binary solvent mixtures at various temperatures.

This article combines heterologous expression and in vitro studies to show that the flavin-dependent monooxygenase (FMO) TerC catalyzes the initial oxidative decarboxylation of 6-HM. The results demonstrate that the biosynthetic pathways of terrein and related(polychlorinated) congeners diverge after oxidative decarboxylation of the lactone precursor that is catalyzed by a conserved FMO and further indicate that early dehydration of the side chain is an essential step.

This article investigates a new architecture for iterative Type I polyketide synthases (PKS) from fungi.

Authors of the article describe a post-imprinting modification of the imprinted molecular cavities for electrochemical sensing of a target protein. These mesoporous cavities were modified with a ferrocene ‘electrochemical’ tracer for electrochemical transduction of the target protein recognition.

Article investigating the effect of hexadecyltrimethylammonium bromide (CTAB) concentration on the galvanostatic electrodeposition of Ni-B matrix nano hexagonal boron nitride (hBN) reinforced composite coatings.

Article states that the inhibitive performance of pyridine-2-thiol added to a corrosive solution was investigated for brass using potentiodynamic polarization, electrochemical impedance spectroscopy, and X-ray photoelectron spectroscopy. Scanning electron microscopy showed defect free and less scale formation for the inhibited surface but the bare brass surface had larger amounts of scale formation. X-ray photoelectron spectroscopy and UV-vis spectroscopy was used to investigate surface chemical composition and inhibitor structural changes over time.

This article builds on a previous study [Kashefolgheta et al., J. Chem. Theory. Comput., 2020, 16, 7556–7580] by extending the comparison to five additional force fields, GROMOS-54A7, GROMOS-ATB, OPLS-LBCC, AMBER-GAFF2, and OpenFF.

Data management plan for the grant "Metal Oxynitrides: Tuning Metal-N and Metal-O Interactions for Improved Electrocatalytic Properties at the Liquid/Solid Interface." Research investigating the fundamental chemical interactions relevant to the conversion of dinitrogen to ammonia via more energy-efficient routes. The studies will help in understanding the chemical and material factors that are most important for optimizing new materials for ammonia production from dinitrogen, and applications to other important industrial reactions.

Article studying atomic layer deposition. In situ direct, epitaxial growth of multilayers of hexagonal boron nitride (h-BN) and graphene without physical transfer is of significant interest for the scalable production of graphene/h-BN heterostructures for device applications. Deposition on magnetic substrates is of particular interest for spin tunneling applications. X-ray photoelectron spectroscopy and low energy electron diffraction demonstrate epitaxial atomic-layer deposition (ALD) of multilayer h-BN(0001) on Ni(111) and subsequent deposition of azimuthally-aligned multilayer graphene on h-BN(0001)/Ni(111) by chemical vapor deposition. Boron nitride ALD was accomplished with alternating cycles of BCl₃/NH₃ at a 600 K substrate temperature, and subsequent annealing in ultrahigh vacuum. Subsequent deposition of graphene was achieved by chemical vapor deposition using ethylene (CH₂CH₂) at 1000 K.

Article demonstrating in situ deposition of BN by sequential BCl₃/NH₃ reactions at 600 K on two different oxidized boron substrates: (a) B₂O₃ deposited using BCl₃/H₂O ALD on Si at 300 K (“B₂O₃/Si”) and (b) a boron-silicon oxide formed by sequential BCl₃/O₂ reactions at 650 K on SiO₂ followed by annealing to 1000 K (“B-Si-oxide”). The data presented demonstrates that ultrathin BN films deposited by BCl₃/NH₃ ALD are promising candidates for passivation of boron oxide used in shallow doping applications.

Article discussing an investigation of the reaction of H + CS₂ products. The reaction was found to be pressure dependent and in the fall-off region or near the low pressure limit. Transition state theory yields an estimate for the high-pressure limit of addition over 290–300 K of 1.3 × 10−9 exp( −7.2 kJ mol −1 /RT) cm3 molecule −1 s −1. Uncertainties are discussed in the text.

This article developed a simple photochemical method for making conjoined bi-metallic gold-silver (Au/Ag) nanotwins, a new breed of nanoparticles.

Article discusses how ammonium sulfate (AS) is of interest as an additive in stationary combustion plants for the simultaneous control of NOx (through selective noncatalytic reduction, SNCR) and deposition and corrosion (through sulfation of alkali chlorides). The results indicated that sulfur from ammonium sulfate is mainly released as SO3, even though SO2 is detected in increasing concentrations at temperatures above 1000 °C. This is the accepted manuscript version of the published article.

This article uses a molecularly imprinted polymer (MIP) to form a redox self-reporting MIP film-based chemosensor applied for p-synephrine determination.

Article simultaneously imprinting the p-synephrine 1 template and covalently immobilizing a a ferrocene redox probe in a (bis-bithiophene)-based polymer. The resulting molecularly imprinted polymer (MIP) was deposited on the Pt electrode as a thin film to form a redox self-reporting MIP film-based chemosensor.

This article is taken from the Proceedings of the 5th International Symposium on Sensor Science (I3S 2017). Molecularly imprinted polymers (MIPs) can be used in applications in selective chemosensing.

This article presents Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics.

Article describes a study which demonstrates that it is possible to significantly improve the repeatability of the direct analyte-probed nanoextraction (DAPNe) technique by incorporating a liquid chromatography separation step.

Article summarises the known structures, biological activities, and biosynthetic pathways of the tropolone sesquiterpenoid family of fungal secondary metabolites. Synthesis of this knowledge allows likely structural and stereochemical misassignments to be revised and shows how the compounds can be divided into three main biosynthetic classes based on the stereochemistry of key biosynthetic steps.

Article describes how a rapid compression machine has been applied to measure the ignition delay times of NH3/CH3OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5, 1.0 and 2.0, and temperatures between 845 and 1100 K. Analysis of the pressure profiles shows three distinct ignition modes for NH3/CH3OH mixtures, facilitated by the pre-ignition heat release from NH3 consumption. A detailed mechanism for ignition of NH3/CH3OH fuel blends has been developed, capable of reproducing the ignition behavior of mixtures with reasonable accuracy.

Article determines Abraham model L solute descriptors for 174 additional mono-methyl branched alkanes based on published linear-programmed gas chromatographic retention indices.

Article using literature solubilities to obtain properties or descriptors of melatonin.

Article describes how the selective removal of the β-emitting pertechnetate ion (99TcO4−) from nuclear waste streams is technically challenging. In this article, a practical approach is proposed for the selective removal of 99TcO4− (or its surrogate ReO4−) under extreme conditions of high acidity, alkalinity, ionic strength, and radiation field.