Tuning the Electronic Properties of CuAg Bimetallic Clusters for Enhanced CO Activation.

The urgent demand for efficient CO reduction technologies has driven enormous studies into the enhancement of advanced catalysts. Here, we investigate the electronic properties and CO adsorption properties of CuAg bimetallic clusters, particularly CuAg, CuAg, CuAg, and CuAg, using generalized gradient approximation (GGA)/density functional theory (DFT). Our results show that the atomic arrangement within these clusters drastically affects their stability, charge transfer, and catalytic performance.

Orientational Effects and Molecular-Scale Thermoelectricity Control.

The orientational effect concept in a molecular-scale junction is established for asymmetric junctions, which requires the fulfillment of two conditions: (1) design of an asymmetric molecule with strong distinct terminal end groups and (2) construction of a doubly asymmetric junction by placing an asymmetric molecule in an asymmetric junction to form a multicomponent system such as Au/Zn-TPP+M/Au. Here, we demonstrate that molecular-scale junctions that satisfy the conditions of these effects can manifest Seebeck coefficients whose sign fluctuates depending on the orientation of the molecule within the asymmetric junction in a complete theoretical investigation. Three anthracene-based compounds are investigated in three different scenarios, one of which displays a bithermoelectric behavior due to the presence of strong anchor groups, including and .

Energy gap and aromatic molecular rings.

The manuscript combines rational density functional theory simulations and experimental data to investigate the electrical properties of eight polycyclic aromatic hydrocarbons (PAHs). The optimized geometries reveal a preference for one-row, two-row and three-row ring distributions. Band structure plots demonstrate an inverse correlation between the number of aromatic rings and band gap size, with a specific order observed across the PAHs.

Structure-Property Relationships in PVDF/SrTiO/CNT Nanocomposites for Optoelectronic and Solar Cell Applications.

The optical properties of polyvinylidene fluoride (PVDF) polymer nanocomposite films incorporating SrTiO/carbon nanotubes (CNTs) as nanofillers are investigated. PVDF/SrTiO/CNTs films were prepared by the solution casting technique. X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM) analyses confirmed the incorporation of SrTiO/CNTs into the PVDF matrix.

A High-Performance CrO/CaCO Nanocomposite Catalyst for Rapid Hydrogen Generation from NaBH.

This study aims to prepare new nanocomposites consisting of CrO/CaCO as a catalyst for improved hydrogen production from NaBH methanolysis. The new nanocomposite possesses nanoparticles with the compositional formula CrCaO (x = 0, 0.3, and 0.

Early childhood caries: parents' knowledge, attitude and practice towards its prevention in refugee camps in Erbil, Iraq.

Background: Early childhood caries is a significant oral health issue in socially deprived communities, including refugees, where prevention plays a crucial role in minimizing the challenges and costs associated with treating early childhood caries. To improve oral health outcomes, it is important to understand parents' knowledge, attitudes, and practices. This study aims to assess the oral health knowledge, practices, and attitudes of refugee parents.

20-State Molecular Switch in a Li@C Complex.

A substantial potential advantage of industrial electric and thermoelectric devices utilizing endohedral metallofullerenes (EMFs) is their ability to accommodate metallic moieties inside their empty cavities. Experimental and theoretical studies have elucidated the merit of this extraordinary feature with respect to developing electrical conductance and thermopower. Published research studies have demonstrated multiple state molecular switches initiated with 4, 6, and 14 distinguished switching states.

Quantum Interference and Contact Effects in the Thermoelectric Performance of Anthracene-Based Molecules.

We report on the single-molecule electronic and thermoelectric properties of strategically chosen anthracene-based molecules with anchor groups capable of binding to noble metal substrates, such as gold and platinum. Specifically, we study the effect of different anchor groups, as well as quantum interference, on the electric conductance and the thermopower of gold/single-molecule/gold junctions and generally find good agreement between theory and experiments. All molecular junctions display transport characteristics consistent with coherent transport and a Fermi alignment approximately in the middle of the highest occupied molecular orbital/lowest unoccupied molecular orbital gap.

Impact of the terminal end-group on the electrical conductance in alkane linear chains.

This research presents comprehensive theoretical investigations of a series of alkane-based chains using four different terminal end groups including amine -NH, thiomethyl -SMe, thiol -SH and direct carbon contact -C. It is widely known that the electrical conductance of single molecules can be tuned and boosted by chemically varying their terminal groups to metal electrodes. Here, we demonstrate how different terminal groups affect alkane molecules' electrical conductance.

Signatures of Room-Temperature Quantum Interference in Molecular Junctions.

ConspectusDuring the past decade or so, research groups around the globe have sought to answer the question: "How does electricity flow through single molecules?" In seeking the answer to this question, a series of joint theory and experimental studies have demonstrated that electrons passing through single-molecule junctions exhibit exquisite quantum interference (QI) effects, which have no classical analogues in conventional circuits. These signatures of QI appear even at room temperature and can be described by simple quantum circuit rules and a rather intuitive magic ratio theory. The latter describes the effect of varying the connectivity of electrodes to a molecular core and how electrical conductance can be controlled by the addition of heteroatoms to molecular cores.

Assembly, structure and thermoelectric properties of 1,1'-dialkynylferrocene 'hinges'.

Dialkynylferrocenes exhibit attractive electronic and rotational features that make them ideal candidates for use in molecular electronic applications. However previous works have primarily focussed on single-molecule studies, with limited opportunities to translate these features into devices. In this report, we utilise a variety of techniques to examine both the geometric and electronic structure of a range of 1,1'-dialkynylferrocene molecules, as either single-molecules, or as self-assembled monolayers.

Electrostatic Fermi level tuning in large-scale self-assembled monolayers of oligo(phenylene-ethynylene) derivatives.

Understanding and controlling the orbital alignment of molecules placed between electrodes is essential in the design of practically-applicable molecular and nanoscale electronic devices. The orbital alignment is highly determined by the molecule-electrode interface. Dependence of orbital alignment on the molecular anchor group for single molecular junctions has been intensively studied; however, when scaling-up single molecules to large parallel molecular arrays (like self-assembled monolayers (SAMs)), two challenges need to be addressed: 1.

Multi-component self-assembled molecular-electronic films: towards new high-performance thermoelectric systems.

The thermoelectric properties of parallel arrays of organic molecules on a surface offer the potential for large-area, flexible, solution processed, energy harvesting thin-films, whose room-temperature transport properties are controlled by quantum interference (QI). Recently, it has been demonstrated that constructive QI (CQI) can be translated from single molecules to self-assembled monolayers (SAMs), boosting both electrical conductivities and Seebeck coefficients. However, these CQI-enhanced systems are limited by rigid coupling of the component molecules to metallic electrodes, preventing the introduction of additional layers which would be advantageous for their further development.

Exploring seebeck-coefficient fluctuations in endohedral-fullerene, single-molecule junctions.

For the purpose of creating single-molecule junctions, which can convert a temperature difference Δ into a voltage Δ the Seebeck effect, it is of interest to screen molecules for their potential to deliver high values of the Seebeck coefficient = -Δ/Δ. Here we demonstrate that insight into molecular-scale thermoelectricity can be obtained by examining the widths and extreme values of Seebeck histograms. Using a combination of experimental scanning-tunnelling-microscopy-based transport measurements and density-functional-theory-based transport calculations, we study the electrical conductance and Seebeck coefficient of three endohedral metallofullerenes (EMFs) ScN@C, ScC@C, and ErN@C, which based on their structures, are selected to exhibit different degrees of charge inhomogeneity and geometrical disorder within a junction.

Facility level factors that determine consistent delivery of essential newborn care at health centers in Ethiopia.

Background: Essential newborn care (ENC) is a package of interventions which should be provided for every newborn baby regardless of body size or place of delivery immediately after birth and should be continued for at least the seven days that follows. Even though Ethiopia has endorsed the implementation of ENC, as other many counties, it has been challenged. This study was conducted to measure the level of essential newborn care practice and identify health facility level attributes for consistent delivery of ENC services by health care providers.

Optimised power harvesting by controlling the pressure applied to molecular junctions.

A major potential advantage of creating thermoelectric devices using self-assembled molecular layers is their mechanical flexibility. Previous reports have discussed the advantage of this flexibility from the perspective of facile skin attachment and the ability to avoid mechanical deformation. In this work, we demonstrate that the thermoelectric properties of such molecular devices can be controlled by taking advantage of their mechanical flexibility.

Association of Plasminogen Activator Inhibitor 1 (PAI-1) 4G/5G Polymorphism and Susceptibility to SLE in Egyptian Children and Adolescents: A Multicenter Study.

Background: Plasminogen activator inhibitor-1 (PAI-1) is a key molecule residing at the nexus between thrombosis and inflammatory processes. Recently, PAI-1 and its gene expression have emerged as a potential candidate for autoimmune disorders such as SLE.

Objective: To investigate whether the PAI-1 4G/5G polymorphism at position -675 could be a genetic marker for susceptibility to childhood-onset SLE and development of lupus nephritis among Egyptian children and adolescents.

No evidence of HEV genotype 1 infections harming the male reproductive system.

Extrahepatic disorders are recorded with hepatitis E virus (HEV) infection. The impact of HEV infection on the male reproductive system is a query. In this study, we retrospectively analyzed semen from infertile men and prospectively examined the semen from acute hepatitis E patients (AHE) for HEV markers.

Defining an Opioid Sparing Treatment Pathway for Chronic Abdominal Pain of Somatic and Visceral Origin: A Case Series.

Chronic non-malignant abdominal pain presents a treatment challenge for pain physicians. Treatment algorithms are often defined by single specialty and are unimodal with a dependence on opioids. We present a treatment algorithm for chronic abdominal pain using a combination of interventional therapy using transversus abdominis plane (TAP) blocks along with post injection medical management for treatment of somatic and visceral pain.

Molecular-scale thermoelectricity: as simple as 'ABC'.

If the Seebeck coefficient of single molecules or self-assembled monolayers (SAMs) could be predicted from measurements of their conductance-voltage (-) characteristics alone, then the experimentally more difficult task of creating a set-up to measure their thermoelectric properties could be avoided. This article highlights a novel strategy for predicting an upper bound to the Seebeck coefficient of single molecules or SAMs, from measurements of their - characteristics. The theory begins by making a fit to measured - curves using three fitting parameters, denoted , , .

Tuning the thermoelectrical properties of anthracene-based self-assembled monolayers.

It is known that the electrical conductance of single molecules can be controlled in a deterministic manner by chemically varying their anchor groups to external electrodes. Here, by employing synthetic methodologies to vary the terminal anchor groups around aromatic anthracene cores, and by forming self-assembled monolayers (SAMs) of the resulting molecules, we demonstrate that this method of control can be translated into cross-plane SAM-on-gold molecular films. The cross-plane conductance of SAMs formed from anthracene-based molecules with four different combinations of anchors are measured to differ by a factor of approximately 3 in agreement with theoretical predictions.