Data on behavior and environmental impact of compostable packaging materials in full-scale industrial composting conditions.

The dataset reports the impact of incorporating commercial compostable plastics into a full-scale open-air windrow composting process using household-separated biowaste. Two batches were prepared from the same biowaste mixture: one as a control and the other with 1.28 wt% of certified compostable plastics.

CO oxidation reactions on 3-d single metal atom catalysts/MgO(100).

The present work deals with a comprehensive computational theoretical study of the molecular CO and O adsorption on 3d single atoms (M/MgO(100)). The study is based on the chemical elements of the 3d row, as they represent an economic advantage compared with the so-called noble metals. The present study has been performed employing density functional theory calculations.

Correction: A topological path to the formation of a quasi-planar B boron cluster and its dianion.

Correction for 'A topological path to the formation of a quasi-planar B boron cluster and its dianion' by Pinaki Saha , , 2024, https://doi.org/10.1039/d2cp05452c.

Degradation and environmental assessment of compostable packaging mixed with biowaste in full-scale industrial composting conditions.

The incorporation of representative commercial compostable materials into a full-scale open-air windrow composting process in an industrial site using household-separated biowaste was investigated. Two batches out of the same initial biowaste mixture were studied, one as control and the other containing initially 1.28 wt% of certified compostable plastics.

A topological path to the formation of a quasi-planar B boron cluster and its dianion.

In view of the competing assignments regarding the most stable isomer of the B boron cluster including the quasi-planar and bilayer structures, we reinvestigated the structural motifs of B using a genetic algorithm for structure search (MEGA) in conjunction with density functional theory computations using the PBE functional. The quasi-planar structure was also constructed using the topological leapfrog algorithm. The latter search aimed to give us unique insight into its formation and the growth pattern of boron clusters.

Formation of the quasi-planar B boron cluster: topological path from B and disk aromaticity.

Formation and stability of the B boron cluster were investigated using a topological approach and the disk aromaticity model. An extensive global energy minimum search for the B system which was carried out by means of the Mexican Enhanced Genetic Algorithm (MEGA) in conjunction with density functional theory computations, confirms a quasi-planar structure as its energetically most stable isomer. Such a structural motif is derived by applying a topological leapfrog operation to a B form.

Role of bimetallic Au-Ir subnanometer clusters mediating O adsorption and dissociation on anatase TiO (101).

A comprehensive computational study on the oxygen molecule (O) adsorption and activation on bimetallic Au-Ir subnanometer clusters supported on TiO(101)- up to five atoms in size-is performed. A global optimization density functional theory-based basin-hopping algorithm is used to determine putative global minima configurations of both mono- and bimetallic clusters supported on the metal oxide surface for all sizes and compositions. Our results indicate a strong cluster-oxide interaction for monometallic Ir clusters with calculated adsorption energy (E) values ranging from -3.

Automatic Rule Generation for Decision-Making in Context-Aware Systems Using Machine Learning.

With the increasing interest devoted to dynamic environments, a crucial aspect is revealed in context-aware systems to deal with the rapid changes occurring in users' surrounding environments at runtime. However, most context-aware systems with predefined context-aware rules may not support effective decision-making in dynamic environments. These context-aware rules, which take into account different context information to reach an appropriate decision, could lose their efficiency at runtime.

Interaction Mechanisms and Interface Configuration of Cysteine Adsorbed on Gold, Silver, and Copper Nanoparticles.

Cysteine-protected metal nanoparticles (NPs) have shown interesting physicochemical properties of potential utility in biomedical applications and in the understanding of protein folding. Herein, cysteine interaction with gold, silver, and copper NPs is characterized by Raman spectroscopy and density functional theory calculations to elucidate the molecular conformation and adsorption sites for each metal. The experimental analysis of Raman spectra upon adsorption with respect to free cysteine indicates that while the C-S bond and carboxyl group are similarly affected by adsorption on the three metal NPs, the amino group is sterically influenced by the electronegativity of each metal, causing a greater modification in the case of gold NPs.

Effect of the Metal-Ligand Interface on the Chiroptical Activity of Cysteine-Protected Nanoparticles.

Gold, silver, and copper small nanoparticles (NPs), with average size ≈2 nm, are synthesized and afterward protected with l- and d-cysteine, demonstrating emergence of chiroptical activity in the wavelength range of 250-400 nm for all three metals with respect to the bare nanoparticles and ligands alone. Silver-cysteine (Ag-Cys) NPs display the higher anisotropy factor, whereas gold-cysteine (Au-Cys) NPs show optical and chiroptical signatures slightly more displaced to the visible range. A larger number of circular dichroism (CD) bands with smaller intensity, as compared to gold and silver, is observed for the first time for copper-cysteine (Cu-Cys) NPs.

Generation of reusable learning objects from digital medical collections: An analysis based on the MASMDOA framework.

Learning Objects represent a widespread approach to structuring instructional materials in a large variety of educational contexts. The main aim of this work consists of analyzing the process of generating reusable learning objects followed by , a tool that can be used to retrieve data from multiple medical knowledge sources and reconfigure such sources in diverse multimedia-based structures and organizations. From these organizations, is able to generate learning objects that can be adapted to various instructional healthcare scenarios with several types of user profiles and distinct learning requirements.

Structures, stabilities and aromatic properties of endohedrally transition metal doped boron clusters M@B, M = Sc and Ti: a theoretical study.

A genetic search algorithm in conjunction with density functional theory calculations was used to determine the lowest-energy minima of the pure B22 cluster and thereby to evaluate the capacity of its isomers to form endohedrally doped cages with two transition metal atoms M (M = Sc and Ti). An important charge transfer from metal atoms M to the boron cage takes place, stabilizing the endohedral compounds, as predicted with the genetic algorithm implemented. High-level coupled-cluster theory CCSD(T) calculations were carried out to confirm that the structures found are the lowest-energy isomers.

O activation by AuAg clusters on a defective (100)MgO surface.

In the present work, we discuss the electronic properties of supported dispersed bimetallic clusters with respect to their size, geometry, and Au/Ag (n + m = 6) composition. We have studied with supercell-density functional theory calculations the role of the charge transfer from the MgO defective support toward the cluster in the activation of O by AuAg clusters. We first considered gas-phase clusters with different atomic compositions; then, we deposited all of them on a pristine (100)MgO surface and finally on a more realistic (100)MgO F-center.

Generation of Standardized E-Learning Content from Digital Medical Collections.

In this paper, we describe a new approach to generating standardized e-Learning content from existing medical collections. The core of this approach is a tool called Clavy, which makes it possible to retrieve information items from medical collections, to transform these items into meaningful learning units, and to export them in the form of standardized e-Learning packages. In addition to describing the approach, we assess its feasibility by applying it to the generation of IMS Content Packages from MedPix, an online database of medical cases in the domain of radiology.

CeO(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters.

Controlling Ce4+ to Ce3+ electronic reducibility in a rare-earth binary oxide such as CeO2 has enormous applications in heterogeneous catalysis, where a profound understanding of reactivity and selectivity at the atomic level is yet to be reached. Thus, in this work we report an extensive DFT-based Basin Hopping global optimization study to find the most stable bimetallic Pt-Cu clusters supported on the CeO2(111) oxide surface, involving up to 5 atoms in size for all compositions. Our PBE+U global optimization calculations indicate a preference for Pt-Cu clusters to adopt 2D planar geometries parallel to the oxide surface, due to the formation of strong metal bonds to oxygen surface sites and charge transfer effects.

Formation of the quasi-planar B boron cluster: topological path from B and disk aromaticity.

The lowest-lying isomer of the B50 boron cluster is confirmed to have a quasi-planar shape with two hexagonal holes. By applying a topological (leap-frog) dual operation followed by boron capping, we demonstrated that such a quasi-planar structure actually comes from the smallest elongated B102-, and its high thermodynamic stability is due to its inherent disk aromaticity arising from its 32 valent π electrons that fully occupy a disk configuration of [(1σ)2(1π)4(1δ)4(2σ)2(1φ)4(2π)4(1γ)4(2δ)4(1η)4]. The aromatic character of the quasi-planar B50 is further supported by a strong diatropic magnetic current flow.

β2-Adrenoceptors and GRK2 as Potential Biomarkers in Patients With Chronic Pulmonary Regurgitation.

Pulmonary regurgitation (PR) is a frequent complication after repair of congenital heart disease. Three different GRK isoforms (GRK2, GRK5, and GRK3) and two β-adrenoceptors (β1-AR and β2-AR) are present in peripheral blood mononuclear cells (PBMC) and their expression changes as a consequence of the hemodynamic and neurohumoral alterations that occur in some cardiovascular diseases. Therefore, they could be useful as biomarkers in PR.

Stability of AuAg (m + n = 1-6) clusters supported on a F-center MgO(100) surface.

A theoretical study has been performed for deposited AumAgn (m + n = 1-6) clusters. The combined use of the Mexican Enhanced Genetic Algorithm (MEGA) and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and therefore, find the global minimum configuration for each composition. We have performed calculations of clusters deposited on defects (oxygen vacancies) known as F centers on MgO (100) surfaces.

A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO.

A comparative theoretical study has been performed of the gas phase and deposited AumRhn (4 ≤ m + n ≤ 6) clusters. The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and, therefore, find efficiently and automatically the global minimum configuration for each composition. Our results show interesting effects on the geometries of the clusters on deposition.

β2- and β1-Adrenoceptor Expression Exhibits a Common Regulatory Pattern With GRK2 and GRK5 in Human and Animal Models of Cardiovascular Diseases.

To explore if genic expression of β(1)- or β(2)-adrenoceptors (ARs) exhibits a common regulatory pattern with G protein-coupled receptor kinase (GRK) 2, GRK3, or GRK5 expression, we determined messenger RNA levels for these genes in different tissues from human and animal models of cardiovascular disease. We measured genic expression by qRT polymerase chain reaction in the left and right ventricles or peripheral blood mononuclear cells from healthy (n = 21), hypertensive (n = 20), heart failure (n = 24), and heart transplanted patients (n = 17) or in left ventricle, peripheral blood mononuclear cells, and kidney from spontaneously hypertensive rats or L-N-methyl-arginine-induced hypertensive rats and their respective controls (n = 4-5). In diseased versus healthy subjects and rats, parallel changes in messenger RNA levels of GRK2 and β(2)-AR or GRK5 and β(1)-AR were observed in each territory.

Ab initio and anion photoelectron study of AunRhm (n = 1-7, m = 1-2) clusters.

Anion photoelectron spectroscopy (PES) and ab initio calculations have been used to identify the unique structural, electronic, and magnetic properties of both neutral and anionic binary AunRhm (n = 1-7 and m = 1-2) clusters in vacuo. Negative ion photoelectron spectra are presented with electron binding energies measured up to 3.493 eV.

Barriers to the universal adoption of bilateral internal mammary artery grafting.

The left internal mammary artery (LIMA) graft is considered the "gold standard" of coronary artery bypass grafting (CABG). This conduit provides increased survival, symptomatic relief, increased freedom from myocardial infarction, and increased freedom from re-intervention when compared to saphenous venous grafting. It has a remarkable long term patency rate with clinical and angiographic outcomes that are unmatched by other conduits.