This article presents the Automatic Anharmonic Phonon Library.

This article studies the gas-phase kinetics of S(³P) atoms with H₂ and D₂ via the laser flash photolysis--resonance fluorescence technique.

Article reports XPS and DFT findings regarding the O₂ plasma, NH₃ plasma, and NH₃+O₂ plasma treatment of sputter deposited vanadium oxynitride films.

Article describes study in which researchers determined molar refractions of tris(acetylacetonato)chromium(III), tris(acetylacetonato)iron(III) and tris(acetylacetonato)cobalt(III).

Article describes post-flame sulfation of gaseous sodium hydroxide (NaOH) and sodium chloride (NaCl) was investigated with optical in situ measurements at 850 to 1475°C. The combined experimental data, chemical equilibrium calculations and kinetic modeling of the present study support that sulfation of alkali species can occur in the gas phase through homogeneous reactions.

This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.

This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).

Article describes how photocatalytic water splitting into H2 and O2 has attracted significant scientific interest for solar energy conversion applications during the last two decades. Authors of the article further elaborate that One of the half-reactions of this process, water oxidation, is known to be the key step in natural and artificial photosynthesis to convert and store solar energy.

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 obtains two few-atom heterometallic gold–silver hepta-/decanuclear clusters, denoted Au₆Ag and Au₉Ag, and determines their structures by X-ray diffraction and mass spectrometry.

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.

Data management plan for the grant, "MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling." Research grant for the purchase, installation, and operation of a new high-performance computing (HPC) resource, called CRUNTCH4, to be deployed at the University of North Texas’ (UNT) Center for Advanced Scientific Computing and Modeling (CASCaM). This much needed HPC resource combines different computing architectures and significant amounts of data storage, all connected via a high-speed communications fabric. This computing resource will provide the means for CASCaM investigators to continue research on a broad range of topics including quantum chemistry, materials design, biomolecular simulations, machine-learning based chemical discovery, and bioinformatics, among others.

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 the adaptively molecular discrimination of xylene isomers by employing a NbOF52−-pillared metal–organic framework (NbOFFIVE-bpy-Ni, also referred to as ZU-61) with rotational anionic sites.

This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.

Authors of the article describe how they developed a procedure for selective 2,4-dimethylphenol, DMPh, direct electro-oxidation to 3,3' ,5,5'-tetramethyl-2,2'-biphenol, TMBh, a C-C coupled product. The authors claim that the procedure is reasonably selective towards TMBh without requiring harmful additives or elevated temperatures.

Article describes how this study aims to enhance the practical performance of PVDF/ZnO and PVDF/TiO2 composite coatings known for their distinctive properties. The coatings, applied through spray coating with PVDF and ZnO or TiO2 nanoparticles on glass, steel, and aluminum substrates, underwent a comprehensive evaluation.