Article describes how symmetry breaking charge transfer is one of the important photo-events occurring in photosynthetic reaction centers that is responsible for initiating electron transfer leading to a long-lived charge-separated state and has been successfully employed in light-to-electricity converting optoelectronic devices. In this study, the authors report a newly synthesized, far-red absorbing and emitting BODIPY-dimer to undergo symmetry-breaking charge transfer leading to charge-separated states of appreciable lifetimes in polar solvents.

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 the chemical coupling between moist CO oxidation and transformation of gaseous potassium salts (KCl or KOH) in the presence and absence of SO2 was investigated experimentally and through chemical kinetic modeling. Analysis of the calculations indicates that sulfation pathways in the model involving KOSO3 contribute to the overprediction, but both the thermodynamic properties and rate constants in the model involve significant uncertainties and more work is required to resolve the discrepancy.

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

Article proposes the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs.

Article describes the development of a physics-based molecular force field (PMFF) by integrating a set of potential energy functions in which each term in an intermolecular potential energy function is derived based on experimental values, such as the dipole moments, lattice energy, proton transfer energy, and X-ray crystal structures.

This article demonstrates the digital, holographic fabrication of graded, super-basis photonic lattices with dual periodicity, dual basis, and dual symmetry.

This article identifies several errors in the published paper by Wongkaew and coworkers [Fluid Phase Equilibria 434 (2017) 141-151].

This article discusses the design and synthesis of molecularly imprinted polymers, guided by DFT calculations.

Article on a computational study of adducts between atomic chlorine and carbon dioxide, carbonyl sulfide and carbon disulfide.

Article on the solubility of tris(hydroxymethyl)aminomethane in water + methanol + 1-propanol mixtures at various temperatures.

Article on an ab initio study of the ionization of sodium superoxide.

Article on high-temperature photochemistry and BAC-MP4 studies of the reaction between ground-state H atoms and N2O.

Article on HTP kinetics studies of the reaction of O(2(3)Pj) atoms with H2 and D2 over wide temperature ranges.

Article on the reaction of O(³P) atoms with ethane and an HTP kinetics study from 300 to 1270 K.

Article discussing the deduction of physiochemical properties from solubilities and 2,4-dihydroxybenzophenone, biotin, and caprolactam as examples.

Article on the enthalpy of solvation correlations for gaseous solutes dissolved in water and in 1-octanol based on the Abraham model.

Article on the solubility of anthracene in ternary 1,4-dioxane + alcohol + 2,2,4-trimethylpentane solvent mixtures at 298.15 K.

Article commenting on an article titled, "Retention of Ionizable Compounds on HPLC. pH Scale in Methanol-Water and the pK and pH Values of Buffers."

Article discussing the solubility of quercetin. The authors have applied a methodology based on linear free energy equations for water-solvent and gas-solvent partitions to study solubilities.

Article on ad-dimers on strained carbon nano-tubes.

Article on the solubility of benzoic acid and substituted benzoic acids in both neat organic solvents and organic solvent mixtures.

Article discussing the solubility of benzodiazepines in polyethylene glycol 200 plus water mixtures at 303.2 K.