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 …

Data management plan for the grant "Functional Porous Organic Polymers as Advanced Decontamination Materials for Water Purification." This project seeks to develop and deploy a new class of porous organic polymers which have high capacity and selectivity to rapidly remove heavy metal contaminants well below parts per million level standards set by the Environmental Protection Agency. The project will engineer porosity and surface chemistry of porous organic polymers to clean inorganic heavy metal contaminants from both surface water and wastewater. Porous organic polymers are robust, chemically and thermally stable, scalable, and modular, with very high surface area. The modularity of these polymers allows for a molecular-level tuning of the pore structure and surface chemistry that allows for engineered site-specificity of binding sites that target the heavy metal contaminants. Recent data shows these new materials offer a significant increase in capacity relative to benchmark materials, with a rapid removal of mercury and other heavy metal ions. This project will advance the concept by exploring rational design of these porous polymers with different topologies by customizing the monomer with various binding groups. The objectives of the project include design, synthesis, and characterization, followed by assessment of these materials to remove inorganic contaminants …

Data management plan for the grant "Metal Oxynitrides: Tuning Metal-N and Metal-O Interactions for Improved Electrocatalytic Properties at the Liquid/Solid Interface." Research investigating the fundamental chemical interactions relevant to the conversion of dinitrogen to ammonia via more energy-efficient routes. The studies will help in understanding the chemical and material factors that are most important for optimizing new materials for ammonia production from dinitrogen, and applications to other important industrial reactions.

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 uses a molecularly imprinted polymer (MIP) to form a redox self-reporting MIP film-based chemosensor applied for p-synephrine determination.

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.

This article describes the recent re-design of the code and the new features and improvements in performance of PAOFLOW, a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by projecting onto a set of atomic orbitals.

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.

This article creates a green strategy to fabricate a highly crystalline olefin-linked pyrazine-based covalent organic framework (COF) with high robustness and porosity under solvent-free conditions. This study opens up new possibilities for the green synthesis of advanced materials and provides important guidance for the rational design and synthesis of polymeric materials for proton-exchange membrane fuel cell applications.

This article reports pyrazinacenes containing the dihydro-decaazapentacene and dihydro-octaazatetracene chromophores and compares their properties/functions as a model case at an oxidizing metal substrate.

This article is a review discussing the rational design and synthesis of bifunctional conjugated microporous polymers (CMPs), summarizes their advanced applications, and concludes with the authors' perspectives on the research prospects of these materials.

Article presenting a novel window-space-directed assembly strategy for the synthesis of zeolitic mesoporous MOFs with ultramicroporous apertures based on supertetrahedral building units. This article provides an effective and innovative strategy and paves the way for the future design and synthesis of functional, highly connected materials for various applications.

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.

This article presents a novel method of in-situ investigation of the device corrosion process to capture the real time mechanistic information not obtained in standard reliability testing.

This article presents a new type of push–pull charge transfer complex, viz., a spiro-locked N-heterocycle-fused zinc porphyrin, ZnP-SQ, that is shown to undergo excited state charge separation, which is enhanced by axial F⁻ binding to the Zn center. Spectroelectrochemical studies are used to identify the spectra of charge separated states and charge separation upon photoexcitation of ZnP is established.

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

Article presenting the calculation of the vapour pressure of organic molecules at 298.15 K using a commonly applicable computer algorithm based on the group-additivity method. The standard entropy of vaporization ΔS°vap has been determined and compared with experimental data of 1129 molecules, exhibiting excellent conformance with a correlation coefficient R2 of 0.9598, a standard error σ of 8.14 J/mol/K and a medium absolute deviation of 4.68%.

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.

This article shows that a bilayer of 2H-MoS₂ is an orbital Hall insulator that exhibits a sizeable orbital Hall effect in the absence of both spin and valley Hall effects. The results are based on density functional theory and low-energy effective model calculations and strongly suggest that bilayers of TMDs are highly suitable platforms for direct observation of the orbital Hall insulating phase in two-dimensional materials.

This article combines heterologous expression and in vitro studies to show that the flavin-dependent monooxygenase (FMO) TerC catalyzes the initial oxidative decarboxylation of 6-HM. The results demonstrate that the biosynthetic pathways of terrein and related(polychlorinated) congeners diverge after oxidative decarboxylation of the lactone precursor that is catalyzed by a conserved FMO and further indicate that early dehydration of the side chain is an essential step.

This article builds on a previous study [Kashefolgheta et al., J. Chem. Theory. Comput., 2020, 16, 7556–7580] by extending the comparison to five additional force fields, GROMOS-54A7, GROMOS-ATB, OPLS-LBCC, AMBER-GAFF2, and OpenFF.

This article synthesizes and characterizes a series of new cationic dioxidomolybdenum(VI) complexes [MoO₂(Lⁿ)]PF₆ (2–5) with the tripodal tetradentate pyridyl aminophenolate ligands HL²-HL⁵.

This article is the first of three projected IUPAC Technical Reports resulting from IUPAC Project 2011-037-2-100 (Reference Materials for Phase Equilibrium Studies). This report proposes seven systems for liquid–liquid equilibrium studies, covering the four most common categories of binary mixtures: aqueous systems of moderate solubility, non-aqueous systems, systems with low solubility, and systems with ionic liquids.

This article prepares and examines Bis(phosphinidene)-capped triiron carbonyl clusters, including electron rich derivatives formed by substitution with chelating diphosphines as proton reduction catalysts.