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Thermodynamics of Phase Selection in MnO 2 Framework Structures through Alkali Intercalation and Hydration
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Selective CO2 Reduction Catalyzed by Single Cobalt Sites on Carbon Nitride under Visible-Light Irradiation
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Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO 2 to methanol
Molecular interactions with both oxides and metals are essential for heterogenous catalysis, leading to remarkable synergistic impacts on activity and selectivity. Here, we show that the direct link between the two phases (and not merely being together) is required to selectively hydrogenate CO 2 to methanol on catalysts containing Cu and ZrO 2 . Materials consisting of isolated Cu particles or atomically dispersed Cu–O–Zr sites only catalyze the reverse watergas shift reaction. In contrast, a metal organic framework structure (UiO-66) with Cu nanoparticles occupying missing-linker defects maximizes the fraction of metallic Cu interfaced to ZrO 2 nodes leading to a material with high adsorption capacity for CO 2 and high activity and selectivity for low-temperature methanol synthesis.
Hydrophilic microporous membranes for selective ion separation and flow-battery energy storage
Abstract not provided
A solvent-free solid catalyst for the selective and color-indicating ambient-air removal of sulfur mustard
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Selectivity tuning over monometallic and bimetallic dehydrogenation catalysts: effects of support and particle size
Spectroscopic, kinetic and theoretical insights guide the design of PdCu dehydrogenation catalysts.
Enhancing selectivity of cation exchange with anion receptors
Here, we introduce a new supramolecular strategy where an anion receptor modifies the selectivity ligands for cations. This is demonstrated by combining the classic anion receptor calix[4]pyrrole (C4P) and a phenolic ligand, which leads to remarkable enhancement in selectivity for Cs + over Na + . Crystal structures and molecular simulations confirmed the persistent formation of ion-pair C4P–Cs + –phenolate complexes, while the smaller Na + ion cannot efficiently interact.
Surprisingly big linker-dependence of activity and selectivity in CO 2 reduction by an iridium(I) pincer complex
In this work, we report the quantitative electroreduction of CO 2 to CO by a PNP-pincer iridium(I) complex bearing amino linkers in DMF/water. The activity and selectivity of the reduction greatly depend on the choice of linker within the ligand. The complex 3-N is far superior to the analogues with methylene and oxygen linkers, showing higher activity and better selectivity for CO 2 over proton reduction.
Unveiling the mechanism of phase and morphology selections during the devitrification of Al-Sm amorphous ribbon
The complex interplay between energetic and kinetic factors that governs the phase and morphology selections can originate at the earliest stage of crystallization in the amorphous parent phases. Because of the extreme difficulties in capturing the microscopic nucleation process, a detailed picture of how initial disordered structures affect the transformation pathway remains unclear. Here, we report the experimental observation of widely varying phase selection and grain size evolution during the devitrification of a homogeneous melt-spun glassy ribbon. Two different crystalline phases, θ-Al 5 Sm and ε-Al 60 Sm 11 , are found to form in the different regions of the same metallic glass ribbon during the devitrification. The grain size of ε-Al 60 Sm 11 phase shows a strong spatial heterogeneity. Coarse-grained ε-Al 60 Sm 11 phase coupled with the small volume fraction of θ-Al 5 Sm phase is preferably formed close to wheel side of the melt-spun ribbon. Combining experimental characterization and computational simulations, we show that phase selection and microstructure evolution can be traced back to different types and populations of atomic clusters that serve as precursors for the nucleation of different crystalline phases. Inhomogeneous cooling rates cause different structure orders across the glass sample during the quenching process. Our findings provide direct insight into the effect of structural order on the crystallization pathways during the devitrification of metallic glass. It also opens an avenue to study the detailed nucleation process at the atomic level using the metallic glass as a platform and suggests the opportunity of microstructure and property design via controlling the cooling process.
Structural basis for selective modification of Rho and Ras GTPases by Clostridioides difficile toxin B
Toxin B (TcdB) is a primary cause of Clostridioides difficile infection (CDI). This toxin acts by glucosylating small GTPases in the Rho/Ras families, but the structural basis for TcdB recognition and selectivity of specific GTPase substrates remain unsolved. Here, we report the cocrystal structures of the glucosyltransferase domain (GTD) of two distinct TcdB variants in complex with human Cdc42 and R-Ras, respectively. These structures reveal a common structural mechanism by which TcdB recognizes Rho and R-Ras. Furthermore, we find selective clustering of adaptive residue changes in GTDs that determine their substrate preferences, which helps partition all known TcdB variants into two groups that display distinct specificities toward Rho or R-Ras. Mutations that selectively disrupt GTPases binding reduce the glucosyltransferase activity of the GTD and the toxicity of TcdB holotoxin. These findings establish the structural basis for TcdB recognition of small GTPases and reveal strategies for therapeutic interventions for CDI.
Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy
This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (ACS Appl. Mater. Interfaces 2026, 18, 15654-15664). The calculations model the interfacial energetics of two MnTe polymorphs — NiAs-MnTe (hexagonal, alpha phase) and ZnS-MnTe (cubic, gamma phase) — on InP(111) substrates with two surface terminations: In-terminated InP(111)A and P-terminated InP(111)B. This gives four interface configurations: NiAs on In-terminated (experimentally observed), NiAs on P-terminated (computed for comparison), ZnS on In-terminated (computed for comparison), and ZnS on P-terminated (experimentally observed). The dataset is organized into four calculation types, each covering all four polymorph/termination combinations: (i) Slabs: Pristine MnTe/InP heterostructure slabs used to compute total energies and interface energy densities (Eint) for all four configurations, as reported in Fig. 6 of the main text. (ii) Disorder: Same slab geometries with a P_Te + Te_P antisite defect pair introduced near the interface, used to assess chemical intermixing effects on interface stability (Fig. S8, SI). (iii) Strain: Pristine slab calculations with in-plane lattice parameters strained by -1% and +1% relative to the InP lattice constant, used to evaluate strain-dependent interface energetics (Fig. S9, SI). (iv) Charge_Density: Single-point calculations on the full heterostructure, the isolated InP slab, and the isolated MnTe slab at fixed geometry, used to compute differential charge density plots showing interfacial charge accumulation and depletion as a function of surface termination (Fig. S10, SI). Each calculation folder contains INCAR, KPOINTS, POSCAR, CONTCAR, OUTCAR, and POTCAR_info.txt (PAW potential information, excluding the full POTCAR due to VASP licensing restrictions). The calculations were performed using VASP 6.4.3 with PBE exchange-correlation, PAW potentials, a Hubbard correction of Ueff = 5 eV on Mn d-states, and A-type AFM spin initialization.
Selective Catalytic Oxidations: Opportunities and Challenges for the Selective Conversion of Renewable Resources
The goal of this DOE-funded project was to investigate the fundamental science related to selective catalytic oxidation reactions for converting renewable polyhydroxylated bio-feedstocks into new classes of value-added chemicals. The focus was on selective oxidation catalysis, specifically the mechanisms and origin of chemoselectivity for the selective Pd-catalyzed aerobic oxidations of biomass-derived polyols and carbohydrates.
Feature Selection Clustering and Prototype Placement for Turbulence Data Sets.
Abstract not provided.
On the relationship between optically selected and X-ray-selected active galactic nuclei
Available information on the optically selected active galactic nuclei (AGNs) (luminosity function, cosmological evolution, etc.), together with the knowledge of their X-ray to optical luminosity ratio, are used to predict the overall properties of X-ray-selected active galactic nuclei (number counts, evolution, luminosity and redshift distributions, etc.). The predicted properties are then compared with those observed. Similarly, predictions are carried out for the optical properties of the X-ray-selected AGN parent population. In the search for a possibility explanation for discrepancies, preliminary results are reported.
The mechanism for the scale selection of tropical intraseasonal oscillations. I - Selection of wavenumber 1 and the three-scale structure
The mechanism for the scale selection of tropical intraseasonal oscillations (ISO), was investigated using two models which differed only in the cumulus parameterization. In the first, more complicated model, moisture budgets are treated explicitly, and the cumulus parameterization of Kuo (1974) is used. Using this model, the ISO with the wavenumber 1 structure was successfully reproduced, and some possible nonlinear causes for the selection of wavenumber 1 were specified. The second model does not employ moisture; in this model, cumulus convection is related to low-level convergence only. The three possible causes obtained in the first experiment were parameterized, and could be added to or eliminated from the second model, making it possible to determine which nonlinear property was essential for the mechanism of the wavenumber selection.
An Analysis of the Selected Materials Used in Step Measurements During Pre-Fits of Thermal Protection System Tiles and the Accuracy of Measurements Made Using These Selected Materials
The goal of this research project was be to compare and contrast the selected materials used in step measurements during pre-fits of thermal protection system tiles and to compare and contrast the accuracy of measurements made using these selected materials. The reasoning for conducting this test was to obtain a clearer understanding to which of these materials may yield the highest accuracy rate of exacting measurements in comparison to the completed tile bond. These results in turn will be presented to United Space Alliance and Boeing North America for their own analysis and determination. Aerospace structures operate under extreme thermal environments. Hot external aerothermal environments in high Mach number flights lead to high structural temperatures. The differences between tile heights from one to another are very critical during these high Mach reentries. The Space Shuttle Thermal Protection System is a very delicate and highly calculated system. The thermal tiles on the ship are measured to within an accuracy of .001 of an inch. The accuracy of these tile measurements is critical to a successful reentry of an orbiter. This is why it is necessary to find the most accurate method for measuring the height of each tile in comparison to each of the other tiles. The test results indicated that there were indeed differences in the selected materials used in step measurements during prefits of Thermal Protection System Tiles and that Bees' Wax yielded a higher rate of accuracy when compared to the baseline test. In addition, testing for experience level in accuracy yielded no evidence of difference to be found. Lastly the use of the Trammel tool over the Shim Pack yielded variable difference for those tests.