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

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

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

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

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.

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

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 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 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.