Vibronic Structure of the UV/Visible Absorption Spectra of Phenol and Phenolate: A Hybrid Density Functional Theory─Doktorov's Quantum Algorithm Approach.

The Doktorov's quantum algorithm has been enacted in combination with time-dependent density functional theory (TD-DFT) to simulate the vibronic structure of the UV/visible absorption spectra of the phenol and phenolate molecules. On the one hand, DFT and TD-DFT are employed with classical algorithms to calculate the ground and excited-state electronic structures as well as their vibrational frequencies and normal modes, whereas, on the other hand, quantum algorithms are employed for evaluating the vibrational transition intensities. In comparison to a previous study, , 128, 4369-4377, which demonstrated Doktorov's quantum algorithm as a proof of concept to predict the vibronic structure of ionization spectra, it is applied here to medium-size molecules with more than 30 vibrational normal modes, without accounting for Duschinsky rotations due to software limitations.

Nuclear Quadrupolar Resonance Structural Characterization of Halide Perovskites and Perovskitoids: A Roadmap from Electronic Structure Calculations for Lead-Iodide-Based Compounds.

Metal halide perovskites, including some of their related perovskitoid structures, form a semiconductor class of their own, which is arousing ever-growing interest from the scientific community. With halides being involved in the various structural arrangements, namely, pure corner-sharing MX (M is metal and X is halide) octahedra, for perovskite networks, or alternatively a combination of corner-, edge-, and/or face-sharing for related perovskitoids, they represent the ideal probe for characterizing the way octahedra are linked together. Well known for their inherently large quadrupolar constants, which is detrimental to the resolution of nuclear magnetic resonance spectroscopy, most abundant halide isotopes (Cl, Br, I) are in turn attractive for magnetic field-free nuclear quadrupolar resonance (NQR) spectroscopy.

Quantum Electrodynamics in High-Harmonic Generation: Multitrajectory Ehrenfest and Exact Quantum Analysis.

High-harmonic generation (HHG) is a nonlinear process in which a material sample is irradiated by intense laser pulses, causing the emission of high harmonics of incident light. HHG has historically been explained by theories employing a classical electromagnetic field, successfully capturing its spectral and temporal characteristics. However, recent research indicates that quantum-optical effects naturally exist or can be artificially induced in HHG, such as entanglement between emitted harmonics.

UV-activated gas sensor based on ordered mesoporous ZnO-TiO heterogeneous composites for trace NO detection at room temperature.

The growing modern industry has promoted the development of gas sensors for environmental monitoring and safety checks. However, the traditional chemical resistance gas sensor still has some disadvantages such as high power consumption and limited detection, mainly due to the lack of charge transfer ability of sensing materials. In this paper, an ordered UV-activated gas sensor with mesoporous ZnO/TiO nanotube composite was prepared by precisely controlling the growth of ZnO on the inner wall of TiO nanotube.

Constructing an electrochemical sensor with screen-printed electrodes incorporating TiCT-PDA-AgNPs for lactate detection in sweat.

Sweat lactate levels are closely related to an individual's physiological state and serve as critical indicators for assessing exercise intensity, muscle fatigue, and certain pathological conditions. Screen-printed electrodes (SPEs) offer a promising avenue for the development of low-cost, high-performance wearable devices for electrochemical sweat analysis. The material composition of SPEs significantly impacts their detection sensitivity and stability.

Advances in structural modification of fucoidans, ulvans, and carrageenans to improve their biological functions for potential therapeutic application.

Marine sulfated polysaccharides constitute a class of bioactive polymers commonly found in cell walls of macroalgae. Among these macromolecular substances, fucoidans, ulvans, and carrageenans have attracted considerable attention providing interesting therapeutic properties affected by a combination of various structural factors, such as sulfation pattern, molecular weight, monosaccharide composition, and glycosidic linkages. Remarkably, chemical modification, enzymatic hydrolysis and crosslinking are promising approaches for developing the application of these polysaccharides through enhancement and/or addition of new biological properties.

Solar driven enhanced adsorption of radioactive Cs and Sr from nuclear wastewater by chitosan-based aerogel embedded with prussian blue analog.

The rational use of solar energy to achieve photothermal conversion is an attractive strategy to promote the efficient removal of radioactive Cs and Sr from nuclear wastewater. Herein, a photothermal adsorbent of composite aerogel with three-dimensional porous structure is fabricated by integrating prussian blue analogues (PBAs) and straw biochar into the chitosan (CS) and waste leather scrap hydrolysate (WLSH) aerogel matrix (CS/WLSH/C/PBAs). The local heating effect generated by CS/WLSH/C/PBAs aerogel induce to generate steam, accelerating the enrichment of Cs and Sr in the solution, which increase their interaction with the CS/WLSH/C/PBAs and improves their adsorption rates and capacities.

Retinal structure and its relationship with premorbid, clinical, and cognitive variables in young Spanish patients with early course schizophrenia spectrum disorders.

Emerging evidence suggests that retinal structural alterations are present in schizophrenia spectrum disorders (SSD), potentially reflecting broader neurodevelopmental and neurodegenerative processes. This cross-sectional study investigates retinal thickness and its clinical correlations in a sample of early-course SSD patients compared to healthy controls (HCs). One hundred-two eyes from 26 SSD cases and 25 age- and sex-matched HCs were included.

Avian communities show distinct responses to forest-to-bog restoration.

Since the 1990's, attempted restoration of blanket bogs which have been previously afforested with non-native conifers has taken place in Ireland and Britain, with the aim of reinstating hydrological functioning and hence, peatland biodiversity. Here, we assess the conservation benefit of these restoration measures at sites in the west of Ireland, 16-20 years post works, by comparing avian communities between trios of restored (n = 6), near-natural (n = 6), and afforested (n = 6) lowland blanket bogs. We assessed avian community response in terms of differences in the richness and density of all bird species and of Birds of Conservation Concern in Ireland (BoCCI), as well as community composition.

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.

Efficient synthesis of fluorinated triphenylenes with enhanced arene-perfluoroarene interactions in columnar mesophases.

The high potential of non-covalent arene-fluoroarene intermolecular interactions in the design of liquid crystals lies in their ability to strongly promote self-assembly, improve the order and stability of the supramolecular mesophases, and enable tuneability of the optical and electronic properties, which can potentially be exploited for advanced applications in display technologies, photonic devices, sensors, and organic electronics. We recently successfully reported the straightforward synthesis of several mesogens containing four lateral aliphatic chains and derived from the classical triphenylene core self-assembling in columnar mesophases based on this paradigm. These mesogenic compounds were simply obtained in good yields by the nucleophilic substitution (SFAr) of various types of commercially available fluoroarenes with the electrophilic organolithium derivatives 2,2'-dilithio-4,4',5,5'-tetraalkoxy-1,1'-biphenyl (2Li- ).

Tailoring a Transition Metal Dual-Atom Catalyst via a Screening Descriptor in Li-S Batteries.

The adsorption-conversion paradigm of polysulfides during the sulfur reduction reaction (SRR) is appealing to tackle the shuttle effect in Li-S batteries, especially based upon atomically dispersed electrocatalysts. However, mechanistic insights into such catalytic systems remain ambiguous, limiting the understanding of sulfur electrochemistry and retarding the rational design of available catalysts. Herein, we systematically explore the polysulfide adsorption-conversion essence via a geminal-atom model system to understand the catalyst roles toward an expedited SRR.

Regulating Growth Kinetics of Carbon Nanotubes Toward Efficient Microwave Absorption.

Carbon nanotubes (CNTs) show great promise for microwave absorption (MA) due to their excellent electrical conductivity and lightweight properties, which are conferred by the one dimensional hollow tubular structure. However, the ambiguous intrinsic motivations behind the formation of CNTs and the intricate growth processes have resulted in a lack of a systematic methodology for precisely controlling their electromagnetic properties. Herein, a flexible CNTs regulation strategy is designed to develop, with the core focus being the directional growth of carbon atoms and the differential catalysis of metal sources.

Glycogenin is dispensable for normal liver glycogen metabolism and body glucose homeostasis.

Glycogen is a glucose-storage polysaccharide molecule present in animals, fungi and bacteria. The enzyme glycogenin can self-glycosylate, forming an oligosaccharide chain that primes glycogen synthesis. This priming role of glycogenin was first believed to be essential for glycogen synthesis, but glycogen was then found in the skeletal muscle, heart, liver and brain of glycogenin-knockout mice (Gyg KO), thereby showing that glycogen can be synthesized without glycogenin.

Purification and structural characterization of a neutral polysaccharide from Boletus auripes using self-made quaternary chitosan cryogel.

The purification of polysaccharides is an essential preliminary step in determining their chemical structure, although it presents significant challenges. In this research, a macro-porous monolith of quaternary chitosan cryogel was synthesized for the purification of a neutral polysaccharide from Boletus auripes. A homogeneous neutral polysaccharide (BAP-1a1) with a weight-average molecular weight of 4.

A review of cellulose and lignin contained rattan materials: Structure, properties, modifications, applications and perspectives.

Rattan is a multi-purpose plant resource in the tropical forest treasure house. With its good technological characteristics, it has become an excellent material for the preparation of industry. The original rattan is an important forest product second only to wood and bamboo.

Image-guided patient-specific prediction of interstitial fluid flow and drug transport in solid tumors.

Tumor fluid dynamics and drug delivery simulations in solid tumors are highly relevant topics in clinical oncology. The current study introduces a novel method combining computational fluid dynamics (CFD) modeling, quantitative magnetic resonance imaging (MRI; including dynamic contrast-enhanced (DCE) MRI and diffusion-weighted (DW) MRI), and a novel ex-vivo protocol to generate patient-specific models of solid tumors in four patients with peritoneal metastases. DCE-MRI data were analyzed using the extended Tofts model to estimate the spatial distribution of tumor capillary permeability using the K parameter.

Early alterations of functional connectivity, regional brain volumes and astrocyte markers in the beta-sitosterol beta-d-glucoside (BSSG) rat model of parkinsonism.

The β-sitosterol-β-ᴅ-glucoside (BSSG) rat model of experimental parkinsonism develops pathological behaviour and motor changes that progress over time. The purpose of this study was to identify early changes in structure and function of the brain of rats treated with BSSG using both structural and resting-state functional MRI. BSSG and non-BSSG rats were fed five days a week for sixteen weeks, then underwent in vivo MRI scans and an assessment of motor performance 2 and 8 weeks later (18 and week 24 from BSSG).

Emergence and Genetic Characterization of KLUC-3 Extended-Spectrum β-lactamase-producing Escherichia coli ST95 High-Risk Clone Causing Nosocomial Infection in Japan.

Objectives: KLUC β-lactamase is a minor extended-spectrum β-lactamase (ESBL) derived from chromosome-encoded cefotaximase in Kluyvera cryocrescens. This study aimed to characterize the genetic context of KLUC-3-producing Escherichia coli and bla-harboring plasmids and assess nosocomial transmission.

Methods: In a national genomic surveillance conducted in 2019 and 2020, KLUC-3-producing E.

Analysis of eIF4E-family members in Fungi contributes to their classification in eukaryotes.

The kingdom of fungi contains highly diverse species. However, fundamental processes sustaining life such as RNA metabolism are much less comparatively studied in Fungi than in other kingdoms. A key factor in the regulation of mRNA expression is the cap-binding protein eIF4E, which plays roles in mRNA nuclear export, storage and translation.

Direct Evidence of Excessive Charge-Carrier-Induced Degradation in InP Quantum-Dot Light-Emitting Diodes.

The limited operational lifetime of quantum-dot light-emitting diodes (QLEDs) poses a critical obstacle that must be addressed before their practical application. Specifically, cadmium-free InP-based QLEDs, which are environmentally benign, experience significant operational degradation due to challenges in charge-carrier confinement stemming from the composition of InP quantum dots (QDs). This study investigates the operational degradation of InP QLEDs and provides direct evidence of the degradation process.

Reconfigurable Phototransistors Driven by Gate-Dependent Carrier Modulation in WSe/TaNiSe van der Waals Heterojunctions.

Reconfigurable field-effect transistors (RFETs) offer notable benefits on electronic and optoelectronic logic circuits, surpassing the integration, flexibility, and cost-efficiency of conventional complementary metal-oxide semiconductor transistors. The low on/off current ratio of these transistors remains a considerable impediment in the practical application of RFETs. To overcome these limitations, a van der Waals heterojunction (vdWH) transistor composed of WSe/TaNiSe has been proposed.

Medical Marijuana Documentation Practices in Patient Electronic Health Records: Retrospective Observational Study Using Smart Data Elements and a Review of Medical Records.

Background: Medical marijuana (MMJ) is available in Pennsylvania, and participation in the state-regulated program requires patient registration and receiving certification by an approved physician. Currently, no integration of MMJ certification data with health records exists in Pennsylvania that would allow clinicians to rapidly identify patients using MMJ, as exists with other scheduled drugs. This absence of a formal data sharing structure necessitates tools aiding in consistent documentation practices to enable comprehensive patient care.

Surface-enhanced Raman spectroscopy: a half-century historical perspective.

Surface-enhanced Raman spectroscopy (SERS) has evolved significantly over fifty years into a powerful analytical technique. This review aims to achieve five main goals. (1) Providing a comprehensive history of SERS's discovery, its experimental and theoretical foundations, its connections to advances in nanoscience and plasmonics, and highlighting collective contributions of key pioneers.

Effect of protonation induced distortions on the spectral properties and electronic structure of Octaphenylporphyrins: UV-vis, electrochemical, VT-NMR and ab initio studies.

The extent of conformational alteration of the porphyrin macrocycle during the course of protonation was observed, both experimentally and theoretically. For synthesized β-substituted octaphenylporphyrin (OPP) ring systems this macrocyclic distortions have been investigated by spectroscopic and computational analysis. Protonation induced nonplanarity in macrocyclic system is experimentally observed in a single step during spectrophotometric titration.