A Moldable, Tough Mineral-Dominated Nanocomposite as a Recyclable Structural Material.

Flexible hybrid minerals, primarily composed of inorganic ionic crystal nanolines and a small amount of organic molecules, have significant potential for the development of sustainable structural materials. However, the weak interactions and insufficient crosslinking among the inorganic nanolines limit the mechanical enhancement and application of these hybrid minerals in high-strength structural materials. Inspired by tough biominerals and modern reinforced concrete structures, this study proposes introducing an aramid nanofiber (ANF) network as a flexible framework during the polymerization of calcium phosphate oligomers (CPO), crosslinked by polyvinyl alcohol (PVA) and sodium alginate (SA).

A cross-entropy corrected hybrid multiconfiguration pair-density functional theory for complex molecular systems.

Hybrid density functionals, such as B3LYP and PBE0, have achieved remarkable success by substantially improving over their parent methods, namely Hartree-Fock and the generalized gradient approximation, and generally outperforming the second-order Møller-Plesset perturbation theory (MP2) that is more expensive. Here, we extend the linear scheme of hybrid multiconfiguration pair-density functional theory (HMC-PDFT) by incorporating a cross-entropy ingredient to balance the description of static and dynamic correlation effects, leading to a consistent improvement on both exchange and correlation energies. The B3LYP-like translated on-top functional (tB4LYP) developed along this line not only surpasses the accuracy of its parent methods, the complete active space self-consistent field (CASSCF) and the original MC-PDFT functionals (tBLYP and tB3LYP), but also outperforms the widely used complete active space second-order perturbation theory (CASPT2).

Unveiling ultraviolet photodissociation dynamics of SiO from a laser-ablated supersonic beam with time-sliced ion velocity imaging.

SiO is a widespread molecule found in interstellar space, and its dissociation requires a substantial input of energy due to its high bond energy of 8.34 eV. The present study initially demonstrated across a broad range of ultraviolet (UV) wavelengths (243-288 nm) the one-photon and two-photon dissociation of SiO molecules, which were generated from the laser ablation of a Si rod colliding with an oxygen molecular beam.

Rational design to enhance the catalytic activity of acetylcholinesterase and mitigate trichlorfon toxicity in vitro.

Trichlorfon (TCF) is a widely used organophosphate pesticide whose inhibition of acetylcholinesterase (AChE) results in neurotoxicity and significant biosafety risks. Addressing these concerns requires effective strategies to mitigate TCF-induced toxicity and safeguard exposed organisms. In this study, we explored the potential of a catalytic activity enhanced Culex pipiens AChE mutant to mitigate TCF-induced cytotoxicity through rational design.

Production of highly oxidized starch in a flow cell using a nickel anode.

This study emphasizes the potential of using sustainable and low-cost methods to process biopolymers, contributing to eco-friendly biorefinery technologies. In this context, the transformation of potato starch, a readily available biopolymer, into carboxylic acid starch (CAS) with high yield using an electrochemical process was achieved. As a result of the green transformation, the potato starch was oxidized into CAS, achieving 31 % oxidation of the available glycosyl groups.

Tailoring poly(vinylidene fluoride-trifluoroethylene-chlorofluoroethylene) membrane microstructure for lithium-ion battery separator applications.

Novel battery separators based on poly(vinylidene fluoride-co-trifluoroethylene-chlorofluoroethylene)- P(VDF-TrFE-CFE)- were produced by different processing techniques (non-solvent and thermally induced phase separation, salt leaching and electrospinning), in order to evaluate their effect on separator morphology, degree of porosity and pore size, electrochemical parameters and battery cycling behavior. It has been demonstrated that the different processing techniques have a significant influence on the morphology and mechanical properties of membranes. The degree of porosity varies between 23 % and 66 %, for membranes obtained by salt leaching and thermally induced phase separation, respectively.

Combining Fluconazole with Benzo[]phenoxazine Derivatives as a Promising Strategy Against Fluconazole-Resistant Species.

The rise in non- species, exhibiting unpredictable antifungal resistance, complicates treatment and contributes to the growing threat of invasive, life-threatening infections. This study evaluates the antifungal activity of four benzo[]phenoxazine derivatives (, , , and ) against 14 strains following EUCAST standards. Fluconazole interactions are analysed through fractional inhibitory concentration index (FICI) calculation and response surface analysis based on the Bliss model.

POE-Mediated Tunable Quantum Yield of Carbon Dots-Derived From Agapanthus Africanus (L.) Hoffmann Leaves.

The green synthesis of carbon dots (CDs) from natural sources is a challenging goal. Herein CDs are produced from Agapanthus africanus (L.) Hoffmann leaves by carbonization at 200/300 °C for 2/3 h.

SAR Study of 4,8-Disubstituted Pyrimido[5,4-]pyrimidines Exhibiting Antitrypanosomal and Antileishmanial Activity.

A set of new derivatives of 4,8-disubstituted pyrimido[5,4-]pyrimidines were efficiently synthesized and evaluated against and promastigotes and intramacrophage amastigotes. The cytotoxicity was determined using the THP-1 cell line, and early ADME-Tox was carried out using assays for cytotoxicity (A549 and HEK293 cell lines) and CYP3A4 and hERG cardiotoxicity liabilities. All the new compounds were active against (0.

Y and ZSM-5 Hierarchical Zeolites Prepared Using a Surfactant-Mediated Strategy: Effect of the Treatment Conditions.

Diffusional limitations associated with zeolite microporous systems can be overcome by developing hierarchical zeolites, i.e., materials with a micro- and mesoporous framework.

Understanding Macrophage Interaction with Antimony-Doped Tin Oxide Plasmonic Nanoparticles.

Antimony-doped tin oxide nanoparticles (ATO NPs) have emerged as a promising tool in biomedical applications, namely robust photothermal effects upon near-infrared (NIR) light exposure, enabling controlled thermal dynamics to induce spatial cell death. This study investigated the interplay between ATO NPs and macrophages, understanding cellular uptake and cytokine release. ATO NPs demonstrated biocompatibility with no impact on macrophage viability and cytokine secretion.

Bioconversion of pure CO to caproic acid with zero valent iron: Optimizing carbon flux distribution in co-cultures of Acetobacterium woodii and Megasphaera hexanoica.

Acetobacterium woodii and Megasphaera hexanoica were co-cultured for caproic acid (CA) production from lactic acid (LA) and CO. Also, various concentrations (1 g/L, 3 g/L, 5 g/L, and 10 g/L) of Zero Valent Iron (ZVI) were supplied to study its impact on the co-culture system. In flask experiments, 10 g/L LA and 1.

How accurate can Kohn-Sham density functional be for both main-group and transition metal reactions.

Achieving chemical accuracy in describing reactions involving both main-group elements and transition metals poses a substantial challenge for density functional approximations (DFAs), primarily due to the significantly different behaviors for electrons moving in the s,p-orbitals or in the d,f-orbitals. MOR41, a representative dataset of transition metal chemistry, has highlighted the PWPB95-D3(BJ) functional, a B2PLYP-type doubly hybrid (bDH) approximation equipped with an empirical dispersion correction, as the leading functional thus far (Dohm et al., J Chem Theory Comput 2018;14: 2596-2608).

Toward Efficient and Unified Treatment of Static and Dynamic Correlations in Generalized Kohn-Sham Density Functional Theory.

Accurate description of the static correlation poses a persistent challenge in electronic structure theory, particularly when it has to be concurrently considered with the dynamic correlation. We develop here a method in the generalized Kohn-Sham density functional theory (DFT) framework, named R-xDH7-SCC15, which achieves an unprecedented accuracy in capturing the static correlation, while maintaining a good description of the dynamic correlation on par with the state-of-the-art DFT and wave function theory methods, all grounded in the same single-reference black-box methodology. Central to R-xDH7-SCC15 is a general-purpose static correlation correction (SCC) model applied to the renormalized XYG3-type doubly hybrid method (R-xDH7).

Anticancer Activity of Benzo[]phenoxazine Compounds Promoting Lysosomal Dysfunction.

Specific cancer therapy remains a problem to be solved. Breast and colorectal cancer are among the cancers with the highest prevalence and mortality rates. Although there are some therapeutic options, there are still few effective agents for those cancers, which constitutes a clinical problem that requires further research efforts.

Multifunctional magneto-plasmonic lipogel based on peptide hydrogel for application in combined cancer therapy.

Supramolecular hydrogels, particularly low-molecular-weight peptide hydrogels, are promising drug delivery systems due to their ability to change the solubility, targeting, metabolism and toxicity of drugs. Magneto-plasmonic liposomes, in addition to being remotely controllable with the application of an external magnetic field, also increase the efficiency of encapsulated drug release through thermal stimulation, for example, with magnetic and optical hyperthermia. Thus, the combination of those two materials-giving magneto-plasmonic lipogels-brings together several functionalities, among which are hyperthermia and spatiotemporally controlled drug delivery.

Imaging Spin-Orbit Excitation of Yttrium through High-Energy Collisions with Rare Gas Atoms.

The energy required for spin-orbit excitation plays a critical role in understanding translational-to-electronic energy conversion, particularly in chemical reactions involving changes in spin states. This is particularly important for transition metal atoms possessing -orbitals, which result in multiple spin-orbit split energy levels at low energies. The accurate identification and characterization of spin-orbit transitions in such species require advanced experimental techniques and theoretical support.

Enhancing Benzylamine Electro-Oxidation and Hydrogen Evolution Through in-situ Electrochemical Activation of CoCO Nanoarrays.

The sluggish anodic oxygen evolution reaction (OER) seriously restricts the overall efficiency of water splitting. Here, we present an environmentally friendly and efficient aniline oxidation (BOR) to replace the sluggish OER, accomplishing the co-production of H and high value-added benzonitrile (BN) at low voltages. Cobalt oxalates grown on cobalt foam (CoCO ⋅ 2HO/CF) are adopted as the pre-catalysts, which further evolve into working electrocatalysts active for BOR and HER via appropriate electrochemical activation.

Acid Mine Drainage Precipitates from Mining Effluents as Adsorbents of Organic Pollutants for Water Treatment.

Acid mine drainage (AMD) is one of the main environmental problems associated with mining activity, whether the mine is operational or abandoned. In this work, several precipitates from this mine drainage generated by the oxidation of sulfide minerals, when exposed to weathering, were used as adsorbents. Such AMD precipitates from abandoned Portuguese mines (AGO, AGO-1, CF, and V9) were compared with two raw materials from Morocco (ClayMA and pyrophyllite) in terms of their efficiency in wastewater treatment.

Antimicrobial, antioxidant and cytocompatible coaxial wet-spun fibers made of polycaprolactone and cellulose acetate loaded with essential oils for wound care.

Chronic wounds represent a serious worldwide concern, being often associated with bacterial infections. As the prevalence of bacterial infections increase, it is crucial to search for alternatives. Essential oils (EOs) constitute a promising option to antibiotics due to their strong anti-inflammatory, analgesic, antioxidant and antibacterial properties.

Piezoelectric biomaterials with embedded ionic liquids for improved orthopedic interfaces through osseointegration and antibacterial dual characteristics.

Orthopedic implant failures, primarily attributed to aseptic loosening and implant site infections, pose significant challenges to patient recovery and lead to revision surgeries. Combining piezoelectric materials with ionic liquids as interfaces for orthopedic implants presents an innovative approach to addressing both issues simultaneously. In this study, films of poly(vinylidene fluoride-trifluoroethylene) (P(VDF-TrFE)) incorporated with 1-ethyl-3-methylimidazolium hydrogen sulfate ([Emim][HSO]) ionic liquid were developed.

Residue profiles of peptides with cholesterol esterase and pancreatic lipase inhibitory activities through virtual screening and sequence analysis.

The detailed characterization of the structural features of peptides targeting cholesterol esterase (CEase) or pancreatic lipase (PPL) will benefit the management of hyperlipidemia and obesity. This study employed the Glide SP (standard precision)-peptide method to predict the binding modes of 20 dipeptides and 20 tripeptides to these targets, correlating residue composition and position with binding energy. Strong preferences for Trp, Phe, and Tyr were observed at all positions of potential inhibitory peptides, whereas negatively charged residues Glu and Asp were disfavored.