This article is about how rate coefficients for reactions of H2SO4 with OH, O(3P) and Cl radicals over 160–298 K were estimated computationally. The authors propose kOH = 8.5 × 10-14 exp(-50 K/T), kO = 1.1 × 10-12 exp(-5012 K/T) and kCl = 3.1 × 10-9 exp(-3314 K/T) cm3 molecule-1 s−1.

Authors of the article describe how autoignition delay times of ammonia/dimethyl ether (NH3/DME) mixtures were measured in a rapid compression machine with DME fractions of 0, 2 and 5 and 100% in the fuel. Analysis of the mechanism indicates that this 'early DME oxidation' generates reactive species that initiate the oxidation of ammonia, which in turn begins heat release that raises the temperature and accelerates the oxidation process towards ignition. This is the accepted manuscript version of the published article.

A detailed chemical kinetic model for oxidation of CH3CHO at intermediate to high temperature and elevated pressure has been developed and evaluated by comparing predictions to novel high-pressure flow reactor experiments as well as shock tube ignition delay measurements and jet-stirred reactor data from literature. The flow reactor experiments were conducted with a slightly lean CH3CHO/O2 mixture highly diluted in N2 at 600–900 K and pressures of 25 and 100 bar. This is the accepted manuscript version of the published article.

Article asserts that oxidation of acetonitrile has been studied in a flow reactor in the absence and presence of nitric oxide. A detailed chemical kinetic model for oxidation of acetonitrile was developed, based on a critical evaluation of data from literature. This is the accepted manuscript version of the published article.

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.

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 discusses how potential energy surfaces for reactions involving N2H2 isomers of diazene (diimide) have been explored using density functional theory, with energies based on coupled-cluster theory. A focus is on processes that create or consume these species, and isomerization between the E (trans) and Z (cis) forms of HNNH. This is the accepted manuscript version of the published article.

Article studying solid-liquid equilibrium of meloxicam in {2-propanol + water} mixtures at several temperatures as a contribution to preformulation studies of homogeneous liquid pharmaceutical dosage forms based on this drug.

Article presenting a consistent set of recommendations to express the proportionality coefficient, “Henry’s law constant” of Henry's law.

Article determines Abraham model L solute descriptors for an additional 33 linear C7-C14 alkynes based on published gas chromatographic retention indices for solutes eluted from capillary columns coated with squalane and apiezon L stationary phases.

Data Management Plan for the research project: Metal Organic Frameworks Containing Frustrated Lewis Pairs for Hydrogen Storage at Ambient Temperature. Research to design, synthesize, and characterize novel sorbent materials for hydrogen storage. The materials are based on a Metal-Organic Framework and incorporate Frustrated Lewis Pairs (FLP-MOF). The project seeks to optimize the hydrogen storage capacity of the FLP-MOF systems at ambient temperature and under high pressure.

Article presenting the calculation of the heats of combustion ΔH°c and formation ΔH°f of organic molecules at standard conditions using a commonly applicable computer algorithm based on the group-additivity method. This work is a continuation and extension of an earlier publication.

Article demonstrating photoinduced charge transfer and separation events in a newly synthesized azobenzene-bridged perylenediimide-dimer (PDI-dimer). Results offer key insights on the role of the azobenzene bridge and the dimer geometry in governing the excited state charge transfer and separation in symmetrically linked PDI dimer.

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 a response to a comment on the authors' original article "Disentangling Orbital and Valley Hall Effects in Bilayers of Transition Metal Dichalcogenides." The authors' response concludes that they do not believe the main points of the original Letter are affected by the Comment.

This article determines the rate constant of the reaction H + CF₄ → HF + CF₃, characterizing its transition state by quantum-chemical methods.

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

This article creates a well-defined architecture for functional materials composed of spontaneously self-assembled electron donor and acceptor entities capable of generating long-lived charge-separated states upon photoillumination and reports the synthesis of a new fullerene–bis-Zn-porphyrin e-bisadduct by tether-directed functionalization of C60 via a multistep synthetic protocol.

This article prepares and examines Bis(phosphinidene)-capped triiron carbonyl clusters, including electron rich derivatives formed by substitution with chelating diphosphines as proton reduction catalysts.

This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). This report proposes seven systems for liquid–liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems of moderate solubility, non-aqueous systems, systems with low solubility, and systems with ionic liquids.

This article synthesizes and characterizes a series of new cationic dioxidomolybdenum(VI) complexes [MoO₂(Lⁿ)]PF₆ (2–5) with the tripodal tetradentate pyridyl aminophenolate ligands HL²-HL⁵.

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.

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 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.