This article discusses the mechanism for plasma hydrogenation of graphene.

Article on the spectroscopic properties of polycyclic aromatic hydrocarbons and the effect of solvent polarity on the fluorescence emission behavior of select fluoranthene, fluorenochrysene, indenochrysene, and indenopyrene derivatives.

Article on the solubility prediction of pyrene in non-aqueous solvent mixtures using the Jouyban-Acree model.

Article on a coupled-cluster study of the enthalpy of formation of nitrogen sulfide, NS.

Article on models to predict solubility in ternary solvents based on sub-binary experimental data.

The multi-reference correlation consistent composite approach (MR-ccCA) was designed to reproduce the accuracy of more computationally intensive ab initio quantum mechanical methods like MR-ACPF-DK/aug-cc-pCV?Z-DK, albeit at a significantly reduced cost. In this dissertation, the development and applications of the MR-ccCA method and a variant of its single reference equivalent (the relativistic pseudopotential ccCA method) are reported. MR-ccCA is shown to predict the energetic properties of reactive intermediates, excited states species and transition states to within chemical accuracy (i.e. ±1.0 kcal mol 1) of reliable experimental values. The accuracy and versatility of MR-ccCA are also demonstrated in the prediction of the thermochemical and spectroscopic properties (such as atomization energies, enthalpies of formation and adiabatic transition energies of spin-forbidden excited states) of a series of silicon-containing compounds. The thermodynamic and kinetic feasibilities of the oxidative addition of an archetypal arylglycerol ?-aryl ether (?-O-4 linkage) substructure of lignin to Ni, Cu, Pd and Pt transition metal atoms using the efficient relativistic pseudopotential correlation consistent composite approach within an ONIOM framework (rp-ccCA-ONIOM), a multi-level multi-layer QM/QM method formulated to enhance the quantitative predictions of the chemical properties of heavy element-containing systems larger than hitherto attainable, are also reported.

The characterization of 2,3,6,7,10,11-hexabromotriphenylene, Br6TP, is presented toward its potential use as an n-type organic semiconductor and metal-free room temperature phosphor. The crystal structure shows both anisotropic two-dimensional BrBr interactions and inter-layer ?-stacking interactions. Photophysical characteristics were evaluated using solid-state photoluminescence and diffuse reflectance spectroscopies, revealing significantly red-shifted excitations in the visible region for the yellow solid material (compared to ultraviolet absorption bands for the colorless dilute solutions). Correlation of spectral, electrochemical, and computational data suggest the presence of an n-type semiconducting behavior due to the electron-poor aromatic ring. The material shows excellent thermal stability as demonstrated by thermogravimetric analysis and infrared spectra of a thin film deposited by thermal evaporation. The potential for Br6TP and its analogues toward use in several types of photonic and electronic devices is discussed.

Features commentary on the previously published article "What if Cocrystallization Fails for Neutral Molecules? Screening Offered Eutectics as Alternate Pharmaceutical Materials: Leflunomide-A Case Study”

This article explores research to determine the apparent specific volume of sucrose by measuring the density of sucrose in {cosolvent + water} mixtures at 298.2 K. The study finds that a mean apparent specific volume value of 0.632 cm³.g⁻¹ for sucrose in different aqueous-cosolvent mixtures could be adequate for practical purposes in pharmaceutical industries.

Article describes a convenient synthetic method for the preparation of the hydroxy-bridged triosmium cluster [Os₃(CO)₁₀(μ-OH)(μ-H)] along with the re-evaluation of the reaction of this cluster with dppm that has led to the isolation of a new isomer for [Os₃(CO)₈(μ-OH)(μ-H)(μ-dppm)].

Article presenting a systematic parametrization protocol for the Self-Consistent Continuum Solvation (SCCS) model resulting in optimized parameters for 67 non-aqueous solvents. The parametrization is based on a collection of ≈6000 experimentally measured partition coefficients, which were collected in the Solv@TUM database presented here. The accuracy of the optimized SCCS model is comparable to the well-known universal continuum solvation model (SMx) family of methods, while relying on only a single fit parameter and thereby largely reducing statistical noise.

Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.

Data management plan for a grant seeking to analyze existing support structures for transfer students in Chemistry between the University of North Texas and Dallas College.

Article says that the steric stability of inorganic colloidal particles in an apolar solvent is usually described in terms of the balance between three contributions: the van der Waals attraction, the free energy of mixing, and the ligand compression. The authors demonstrate that for sufficiently large nanoplatelets, solvation forces are proportional to the interacting facet area, and their strength is intrinsically tied to the softness of the ligand shell.

Article investigates the effect of KCl on moist CO oxidation in a laminar flow quartz reactor. Experiments were conducted in the absence of O2 (gasification), as well as under reducing and fuel-lean conditions, in the temperature range 873–1573 K, and the results were interpreted in terms of a chemical kinetic model.

This paper presents the application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 293.15 K and the activity coefficient at infinite dilution in water at 298.15 K or organic molecules.

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.

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.