Machine Learning-Enhanced Screening of Single-Atom Alloy Clusters for Nitrogen Reduction Reaction.

The electrochemical nitrogen reduction reaction (eNRR) under ambient conditions is a promising method to generate ammonia (NH), a crucial precursor for fertilizers and chemicals, without carbon emissions. Single-atom alloy catalysts (SAACs) have reinvigorated catalytic processes due to their high activity, selectivity, and efficient use of active atoms. Here, we employed density functional theory (DFT) calculations integrated with machine learning (ML) to investigate dodecahedral nanocluster-based SAACs for analyzing structure-activity relationships in eNRR.

Independent LUMO Reactivity in Mesoionic N-Heterocyclic Thiones: Synthesis of a Stable Radical Anion.

Mesoionic compounds, with positive and negative charges, are expected to have dual-site highest occupied molecular orbital (HOMO, donor) and lowest unoccupied molecular orbital (LUMO, acceptor) reactivity. Herein, we report a novel class of air-stable mesoionic N-heterocyclic thiones (mNHTs) synthesized from abnormal N-heterocyclic carbenes (aNHCs). DFT studies revealed a highly polarized exocyclic thione moiety and computed Fukui function analysis suggests the dual-site HOMO/LUMO reactivity of mNHTs predicting donor property at the negatively charged 'S' center while acceptor property at the cationic imidazole ring.

Differential Drought Responses of Soybean Genotypes in Relation to Photosynthesis and Growth-Yield Attributes.

Water scarcity leads to significant ecological challenges for global farming production. Sustainable agriculture depends on developing strategies to overcome the impacts of drought on important crops, including soybean. In this present study, seven promising soybean genotypes were evaluated for their drought tolerance potential by exposing them to water deficit conditions.

Visible Light-Induced Regioselective to Isomerization of Polarized 1,3-Dienes: Experimental and Theoretical Insights.

The stereocontrol of → isomerization on a (1,3)-diene, instead of a simple alkene, can be more challenging due to the increased number of isomerization possibilities. Herein, we report visible light-mediated regioselective (1,3 → 1,3) isomerization of (1,3)-diene. The reaction conditions are mild and easy to apply and can be applied to a wide range of substances, with an excellent yield and selectivity (90:10).

Hardware failure following multilevel posterior percutaneous fixation using the minimally invasive antepsoas (MIS-ATP) approach in adult spine deformity.

Background: Adult spinal deformities (ASDs) requiring long fusions to the lumbosacral junction are notorious for L5-S1 pseudarthrosis and hardware-related complications. The minimally invasive surgery antepsoas (MIS-ATP) technique allows for substantial anterior column reconstruction thereby reducing the risk of posterior hardware-related complications. This study investigates the incidence of posterior hardware-related complications following long-segment fusion (seven or more vertebrae) using MIS-ATP and posterior percutaneous fixation (PPF).

Physiological and biomolecular interventions in the bio-decolorization of Methylene blue dye by D. Mitch.

Methylene blue, a cationic dye as a pollutant is discharged from industrial effluent into aquatic bodies. The dye is biomagnified through the food chain and is detrimental to the sustainability of aquatic flora. Despite of number of physico-chemical techniques of dye removal, the use of aquatic flora for bio-adsorption is encouraged.

Total Synthesis of (+)-Brevianamides A and B.

(+)-Brevianamides A () and B () are distinguished by their unique bicyclo[2.2.2]diazaoctane structure and have captured the interest of synthetic chemists due to their fascinating array of biological activities.

Elucidation of the Decomplexation and Reverse Migration Mechanism of Uranyl Ions from the Oil Phase to the Aqueous Phase Using Microsecond (0.2 μs) Molecular Dynamics Simulations.

Interphase ion transfer is ubiquitous in chemistry, physics, biology, and various engineering sciences. Ion transfer from the aqueous phase to the oil phase or vice versa is a complex chemical phenomenon, and its fundamental understanding is crucial for efficient and economical mass transfer. This ion transfer is much more complex for radionuclide metal ions.

The Supplemental Nutrition Program for Women, Infants, and Children and Birth Outcomes Among Hispanic Mothers in California: A Sibling Control Design.

Background: Participation in the Supplemental Nutrition Program for Women, Infants, and Children (WIC) during pregnancy appears to reduce risks of preterm birth and low birthweight. Many pregnant women who receive WIC benefits, however, also participate in Medicaid (Medi-Cal in California). This co-participation raises the question of whether WIC per se confers these perinatal health benefits.

Fermented Polyherbal Formulation Restored Ricinoleic Acid-Induced Diarrhea in Sprague Dawley Rats and Exhibited Antibacterial Effect on Multiple Antibiotic-Resistant Gastrointestinal Pathogens.

The involvement of multiple antibiotic-resistant gastrointestinal pathogens in diarrhea aggravates the disease condition uncontrollably. The current study aimed to find and develop a suitable formulation utilizing multiple natural components from known plant sources to augment the current therapeutic outcomes. The hydroethanolic extraction method was applied through boiling and fermentation on ancient observation-based efficacious plant parts for developing the antidiarrheal polyherbal formulation AP-01.

Utility of Lymph Node Ratio in Predicting Biochemical Incomplete Clinical Response in Patients with Papillary Ca thyroid with Positive Neck Node.

Background: with the requirement of aggressive follow-up in patients with biochemically incomplete response in patients of papillary ca. thyroid with neck node, a predictor for clinical response would be of great help for better treatment and follow-up planning.

Aim: To determine the utility of lymph-node ratio (central and lateral) as predictors for clinical response post total thyroidectomy and neck dissection.

Skull Base Chordoma in a Young Lady - A Tale of Mismanagement and Redemption: A Case Report and Review of Literature.

Skull base chordomas are a rare entity that requires multidisciplinary decision-making for management. We report a case wherein the patient was initially mismanaged at a peripheral centre, and was then redeemed by a multidisciplinary tumor board decision-making and specialized surgical procedures. We also present a brief review of the therapeutic options.

Erratum: Direct Evaluation of Rare Events in Active Matter from Variational Path Sampling [Phys. Rev. Lett. 128, 028005 (2022)].

This corrects the article DOI: 10.1103/PhysRevLett.128.

Light-Driven, Reversible Spatiotemporal Control of Dynamic Covalent Polymers.

Dynamic covalent polymer networks exhibit a cross-linked structure like conventional thermosets and elastomers, although their topology can be reorganized through externally triggered bond exchange reactions. This characteristic enables a unique combination of repairability, recyclability and dimensional stability, crucial for a sustainable industrial economy. Herein the application of a photoswitchable nitrogen superbase is reported for the spatially resolved and reversible control over dynamic bond exchange within a thiol-ene photopolymer.

Virtual screening, molecular dynamics simulations, and in vitro validation of EGFR inhibitors as breast cancer therapeutics.

A high abundance of Epidermal Growth Factor Receptor (EGFR) in malignant cells makes them a prospective therapeutic target for basal breast tumors. Although EGFR inhibitors are in development as anticancer therapeutics, there exists limitations due to the dose-limiting cytotoxicity that limits their clinical utilization, thereby necessitating the advancement of effective inhibitors. In the present study, we have developed common pharmacophore hypotheses using 30 known EGFR inhibitors.