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 discusses the use of computational simulations to investigate possible migration pathways inside AlkB for O₂ molecules.

Article describes experiment where CCSD(T) methods in conjunction with correlation consistent basis sets were used to predict the pKa for the deprotonation of methane in a 3d metal ion adduct, [M···CH4]+ (M = Sc–Cu), in dimethyl sulfoxide solvent, which is modeled by the SMD continuum solvent model.

This article presents density functional theory (DFT) research where nine different molecules, each with different combinations of A (triel) and E (divalent metal) elements, were reacted to effect methane C–H activation.

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.

This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.

Article reports a new strategy for efficient extraction of uranium from seawater via converging the cooperative functions of adsorption–photocatalysis into the nanospace of covalent organic frameworks (COFs). This study establishes multicomponent COFs as promising candidates for efficient uranium extraction from seawater.

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 presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and reoptimization are shown to improve convergence behavior in atomic energies as well as dissociation energies and enthalpies of formation.

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.

Article examines the covalent character of the interaction between the metal cation and the oxygen ligands for two Fe oxides with different nominal oxidation states, Fe(II)O, and Fe(III)₂O₃.

Article reporting a nanofluidic membrane based on an ionic covalent organic framework (COF) that is capable of intelligently monitoring temperature variations and expressing it in the form of continuous potential differences. This article pioneers a way to explore COFs for mimicking the sophisticated signaling system observed in the nature.

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 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.

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 uses literature data on the solubility of cyclooctasulfur in a number of solvents to drive Abraham descriptors for cyclooctasulfur.

This article uses equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives.

This article describes simple, fast and cheap procedure of Asymmetric dimethylarginine (ADMA) determination using a new chemosensor with an artificial recognition unit.

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

Data management plan for the grant, "Developing a Biomanufacturing Platform for the Site-Selective Functionalization and Structural Diversification of Cytochalasan-Based Carbon Skeletons." This project will identify fungal enzymes that efficiently modify more than one substrate in a predictable way. Also, enzymes will be engineered to expand the range of substrates. A biomanufacturing platform to synthesize bioactive molecules at lower costs will be the end result. Fungi can synthesize small molecules with complex structures using a number of highly coordinated enzymes. These molecules are difficult to make synthetically, and they can aid in crop production or have beneficial human health effects. Cytochalasans are phytotoxic, cytotoxic and actin-binding natural products. Produced by fungi, over 400 variants have been described. The structural diversity is partly explained by the flexibility of the enzymes that introduce and modify functional groups. These enzymes structurally rearrange the core carbon skeleton in a site-selective manner, often on more than one substrate. Genome mining will be used to identify cytochalasan tailoring enzymes. Overproducing strains will be characterized chemically. Transcription factor over-expression will be investigated. Targeted gene knock-out will confirm the function and scope of the enzymes. The enzymes will be engineered to expand their substrate range. Synthetic biology and metabolic …

This article demonstrates for the first time that Neutral Red (NR) can also serve as a CO2 sensor, because of NR’s unique optical properties, which change with dissolved carbon dioxide (dCO2) concentrations. In this article optical sensitivity of NR was quantified as a function of changes in absorption and emission spectra to dCO2 in a pH 7.3 buffer medium at eight dCO2 concentrations.

Data management plan for the grant "Development of Novel Approaches to Earth-abundant Methane Catalysis." Research on catalytic cycles for C–H activation and functionalization of light alkanes based on the CMD (concerted metalation deprotonation) mechanism will be modeled for Earth-abundant metal dicarboxylates and related complexes. The impact of inner and outer coordination sphere effects upon catalytic cycles for light alkane functionalization will be assessed using computational chemistry techniques. The aforementioned studies will be leveraged to identify promising, synthetically feasible lead catalysts for experimental collaborators.

This article examines experimental heats of formation and enthalpies obtained from G4 calculations to find that the resonance stabilization of the two unpaired electrons in triplet O₂, relative to the unpaired electrons in two hydroxyl radicals, amounts to 100 kcal/mol.

This article shows a connection between spin Hall effect and HOTIs using a combination of ab initio calculations and tight-binding modeling. The model demonstrates how a non-zero bulk midgap spin Hall conductivity (SHC) emerges within the HOTI phase. This work guides novel experimental and theoretical advances towards higher-order topological insulator realization and applications.