Aromatic-aromatic interactions drive fold switch of GA95 and GB95 with three residue difference.

Proteins typically adopt a single fold to carry out their function, but metamorphic proteins, with multiple folding states, defy this norm. Deciphering the mechanism of conformational interconversion of metamorphic proteins is challenging. Herein, we employed nuclear magnetic resonance (NMR), circular dichroism (CD), and all-atom molecular dynamics (MD) simulations to elucidate the mechanism of fold switching in proteins GA95 and GB95, which share 95% sequence homology.

Tunable band alignment and large power conversion efficiency in a two-dimensional InS/ZnInS heterostructure.

Heterostructures can efficiently modulate the bandgap of semiconductors and enhance the separation of photocarriers, thereby enhancing the performance of optoelectronic devices. Herein, we design an InS/ZnInS van der Waals (vdW) heterostructure and investigate its electronic and photovoltaic properties using first principles calculation. Compared to its individual monolayers, the InS/ZnInS heterostructure not only possesses a smaller band gap of 2.

Design of a bipolar organic small-molecule cathode with mesoporous nanospheres structure for long lifespan and high-rate Li-storage performance.

Organic small-molecule compounds have become promising cathode materials for high-performance lithium-ion batteries (LIBs) due to their high theoretical capacity, efficient utilization of active sites, low cost, and sustainability. However, severe dissolution and poor electronic conductivity limit their further practical applications. Herein, we have synthesized an insoluble organic small molecule, ferrocenyl-3-(λ-azazyl) pyrazinyl [2,3-] [1,10] phenanthrolino-2-amine (FCPD), by grafting ferrocene onto pyrazino[2,3-f] [1,10] phenanthroline-2,3-diamine (PPD).

Plasmon-mediated dehydrogenation of the aromatic methyl group and benzyl radical formation.

Plasmonic molecular junctions can harvest visible light and effectively catalyze chemical reactions. The strong light field concentrated in the plasmonic junction also enables the application of surface enhanced Raman spectroscopy (SERS) to probe the catalyzed chemical reactions and in real time down to single-molecule resolution. The benzyl radical produced from the aromatic methyl group through the dehydrogenation reaction is an important precursor for a large variety of reactions.

Study on aging behavior of polyethylene glycol under three wavelengths of ultraviolet light irradiation.

PEG2000 (polyethylene glycol, molecular weight: 2000) is commonly used for the dehydration and reinforcement of waterlogged wooden cultural relics, but its photo-aging degradation will seriously affect the long-term conservation of the wooden cultural relics. In this study, the photo-aging characteristics and mechanisms of PEG2000 under UV (ultraviolet) irradiations of three wavelengths were comprehensively investigated, and the surface morphology, crystal structure, and relative molecular weight of PEG2000 were systematically characterized. The results showed that PEG2000 showed a higher gloss loss rate, carbonyl index and crystallinity, and a wider molecular weight distribution with increasing aging time, especially under the irradiation of 313 nm ultraviolet light.

Hydroxyapatite-based carriers for tumor targeting therapy.

At present, targeted drug delivery is regarded as the most effective means of tumor treatment, overcoming the lack of conventional chemotherapeutics that are difficult to reach or enter into cancer cells. Hydroxyapatite (HAP) is the main component of biological hard tissue, which can be regarded as a suitable drug carrier due to its biocompatibility, nontoxicity, biodegradation, and absorbability. This review focuses on the cutting edge of HAP as a drug carrier in targeted drug delivery systems.

Zero-strain strategy incorporating TaC with TaO to enhance its rate capacity for long-term lithium storage.

TaO holds great potential for lithium storage due to its high theoretical capacity and long-life cycling. However, it still suffers from an unsatisfactory rate capability because of its low conductivity and significant volume expansion during the charging/discharging process. In this study, a zero-strain strategy was developed to composite TaO with zero-strain TaC as an anode for lithium-ion batteries (LIBs).

Electrochemical behaviour of cellulose/reduced graphene oxide/carbon fiber paper electrodes towards the highly sensitive detection of amitrole.

Amitrole is a non-selective triazole herbicide that is widespread used to control a variety of weeds in agriculture, but it may pollute the environment and do harm to organisms. Thus, it is of critical significance to enlist a low-cost, sensitive, stable and renewable method to detect amitrole. In this paper, electrochemical experiments were carried out using carbon fibers/reduced graphene oxide/cellulose paper electrodes, which demonstrated good electrocatalytic performance for amitrole detection.

MoO nanosheets anchored with Co nanoparticles as a bifunctional electrocatalytic platform for overall water splitting.

Electrochemical water splitting is one of the potential commercial techniques to produce clean hydrogen energy because of the high efficiency and environmental friendliness. However, development of low-cost bifunctional electrocatalysts that can replace Pt-based catalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) is challenging. Herein, Co nanoparticles (NPs) are anchored on MoO nanosheets (Co/MoO) by thermal reduction of the CoMoO nanosheet array in Ar/H.

A review on the characterization of metal active sites over Cu-based and Fe-based zeolites for NH-SCR.

Cu-based and Fe-based zeolites are promising catalysts for NH-SCR due to their high catalytic activity, wide temperature window and good hydrothermal stability, while the detailed investigation of NH-SCR mechanism should be based on the accurate determination of active metal sites. This review systematically summarizes the qualitative and quantitative determination of metal active sites in Cu-based or Fe-based zeolites for NH-SCR reactions based on advanced characterization methods such as UV-vis absorption (UV-vis), temperature-programmed reduction with H (H-TPR), X-ray photoelectron spectroscopy (XPS), X-ray absorption fine structure spectroscopy (XAFS), Infrared spectroscopy (IR), Electron paramagnetic resonance (EPR), Mössbauer spectroscopy and DFT calculations. The application and limitations of different characterization methods are also discussed to provide insights for further study of the NH-SCR reaction mechanism over metal-based zeolites.

Domain wall motion driven by a wide range of current in coupled soft/hard ferromagnetic nanowires.

Racetrack memory with the advantages of small size and high reading speed is proposed based on current-induced domain wall (DW) motion in a ferromagnetic (FM) nanowire. Walker breakdown that restricts the enhancement of DW velocity in a single FM nanowire can be depressed by inter-wire magnetostatic coupling in a double FM nanowire system. However, this magnetostatic coupling also limits the working current density in a small range.

Two 'braking mechanisms' for tin phthalocyanine molecular rotors on dipolar iron oxide surfaces.

Manipulation of artificial molecular rotors/motors is a key issue in the field of molecular nanomachines. Here we assemble non-planar SnPc molecules on an FeO film to form two kinds of rotors with different apparent morphologies, rotational speeds and stabilities. Both kinds of rotors can switch to each other external field stimulation and the switch depends on the polarity of the applied bias voltage.

Red aqueous room-temperature phosphorescence modulated by anion-π and intermolecular electronic coupling interactions.

Aqueous room temperature phosphorescence (aRTP) from purely organic materials has been intriguing but challenging. In this article, we demonstrated that the red aRTP emission of 2Br-NDI, a water-soluble 4,9-dibromonaphthalene diimide derivative as a chloride salt, could be modulated by anion-π and intermolecular electronic coupling interactions in water. Specifically, the rarely reported stabilization of anion-π interactions in water between Cl and the 2Br-NDI core was experimentally evidenced by an anion-π induced long-lived emission ( ) of 2Br-NDI, acting as a competitive decay pathway against the intrinsic red aRTP emission ( ) of 2Br-NDI.

A novel method of preparing vanadium-based precursors and their enhancement mechanism in vanadium nitride preparation.

Vanadium nitride is widely used because of its excellent properties. The existing production methods are affected by the problems of complex preparation for the vanadium source, high temperature, and low N content. In this work, a wide range of vanadium solutions were used as the vanadium source to prepare vanadium nitride with high N content.

Potential outstanding physical properties of novel black arsenic phosphorus AsP/AsP phases: a first-principles investigation.

Black arsenic phosphorus AsP has been studied as an excellent candidate for electronic and optoelectronic applications. At the same time, the physical properties of As P alloys with other compositions were not investigated. In this work, we design seven AsP(P-I and P-II)/AsP(As-(I, II, III, IV and V)) phases with molecular dynamics stability.

Electrical conductivity in a non-covalent two-dimensional porous organic material with high crystallinity.

Electroactive macrocycle building blocks are a promising route to new types of functional two-dimensional porous organic frameworks. Our strategy uses conjugated macrocycles that organize into two dimensional porous sheets non-covalent van der Waals interactions, to make ultrathin films that are just one molecule thick. In bulk, these two-dimensional (2D) sheets stack into a three-dimensional van der Waals crystal, where relatively weak alkyl-alkyl interactions constitute the interface between these sheets.

Chitin derived biochar for efficient capacitive deionization performance.

The selection and preparation of an electrode material is the core of capacitive deionization. In order to obtain a material with a good deionization properties, we have designed an environmentally-friendly and simple way of preparing biochar. In this work, biochar was prepared by a thermal-deposition method and after chemical modification it was characterized with a scanning electron microscope (SEM), Fourier transform infrared spectrophotometer (FTIR), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS).

Expected and unexpected photoreactions of 9-(10-)substituted anthracene derivatives in cucurbit[]uril hosts.

By arranging substrates in a "reaction ready" state through noncovalent interactions, supramolecular nanoreactors/catalysts show high selectivity and/or rate acceleration features. Herein, we report the host-guest complexation of 9-(10-)substituted anthracene derivatives () with cucurbit[]uril (CB[], = 8, 10), and the photoreactions of these derivatives in the presence of CB[] hosts. Both CB[10] and CB[8] showed no obvious effects on the photoreaction of 9,10-disubstituted derivative .

Synthesis and characterization of magnetic chitosan microspheres for drug delivery.

A novel magnetic microsphere was prepared by simple microemulsion polymerization for protein drug delivery systems. The FeO magnetic nanoparticles were successfully encapsulated in chitosan microspheres, which endowed the chitosan microspheres with good magnetism. The drug loading performance results indicated that the prepared magnetic chitosan microspheres exhibited a superior drug loading capacity, and the drug loading amount reached 947.

Vanadium occupation and its leachability differences in trioctahedral and dioctahedral mica.

Vanadium in black shale is found mainly in aluminosilicate minerals such as mica. Vanadium occupation in mica directly determines the vanadium leaching rate from black shale. The essential difference of leachability is demonstrated on the basis of quantum chemical simulation methods and experimental verification.

The magnetism of 1T-MX (M = Zr, Hf; X = S, Se) monolayers by hole doping.

The magnetism of hole doped 1T-MX (M = Zr, Hf; X = S, Se) monolayers is systematically studied by using first principles density functional calculations. The pristine 1T-MX monolayers are semiconductors with nonmagnetic ground states, which can be transformed to ferromagnetic states by the approach of hole doping. For the unstrained monolayers, the spontaneous magnetization appears once above the critical hole density (10 cm), where the p orbital of S or Se atoms contributes the most of the magnetic moment.

N-doped TiO nanotube arrays with uniformly embedded Co P nanoparticles for high-efficiency hydrogen evolution reaction.

Efficient and stable non-precious metal based electrocatalysts are crucial to the hydrogen evolution reaction (HER) in renewable energy conversion. Herein, Co P nanoparticles (NPs) are uniformly embedded in N-doped TiO nanotube arrays (Co P/N-TiO NTAs) by low-temperature phosphorization of the precursor of metallic cobalt NPs embedded in N-doped TiO NTAs (Co/N-TiO NTAs) which were fabricated by phase separation of CoTiO NTAs in ammonia. Owing to the abundant exposed surface active sites of Co P NPs, tight contact between the Co P NPs and TiO NTAs, fast electron transfer in N-doped TiO, and channels for effective diffusion of ions and H bubbles in the tubular structure, the Co P/N-TiO NTAs have excellent electrocatalytic activity in HER exemplified by a low overpotential of 180 mV at 10 mA cm and small Tafel slope of 51 mV dec in 0.

Preparation of CaMgAl-LDHs and mesoporous silica sorbents derived from blast furnace slag for CO capture.

High volume blast furnace slag (BFS) resulting from iron-making activities has long been considered a burden for the environment. Despite considerable research efforts, attempts to convert BFS into high value-added products for environmental remediation are still challenging. In this study, calcium-magnesium-aluminium layered double hydroxides (CaMgAl-LDHs) and ordered mesoporous silica material (MCM-41) sorbents were simultaneously synthesized from BFS, and their CO adsorption performance was evaluated.

Facile synthesis of 1.3 nm monodispersed Ag nanoclusters in an aqueous solution and their antibacterial activities for .

A facile one-pot strategy was developed to prepare ultrastable monodispersed Ag nanoclusters (NCs) in aqueous solution by using ISOBAM-104, as a stabilizing agent. The as-prepared Ag NCs with an average size of 1.3 nm, which can be preserved in water solution for more than one year under ambient conditions without obvious agglomeration, exhibited excellent antibacterial activities for (DH5α), compared to most of the previously reported results.