Abstract Strategies combining high-throughput (HT) and machine learning (ML) to accelerate the discovery of promising new materials have garnered immense attention in recent years. The knowledge guiding principles is usually scarce such studies, essentially due ‘black-box’ nature ML models. Therefore, we devised an intuitive method interpreting opaque models through SHapley Additive exPlanation...

BACKGROUND AND OBJECTIVE Chemical cleansing by denture cleansers is first choice for denture plaque control. The most common problems while using denture cleansers are hardening, porosity, odor sorption, water sorption, solubility, and colour change, bacterial and fungal growth. Chemical cleansing procedures have been found to have an effect on the physical and mechanical properties of denture ...

in this research at the first enalapril drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...

PURPOSE Polymethyl methacrylate (PMMA) is the most commonly used denture base material despite typically low in strength. The purpose of this study was to improve the physical properties of the PMMA based denture base resins (QC-20, Dentsply Ltd., Addlestone, UK; Stellon, AD International Ltd, Dentsply, Switzerland; Acron MC; GC Lab Technologies Inc., Alsip, Japan) by copolymerization mechanism...

All aquatic organisms are directly or indirectly affected by the physical characteristics of their environment, especially the chemical composition of the water. The high concentration levels, damage tissues and interfere with the normal growth and proliferation. The aim of this research was to Investigation acute toxicity of ZnSO4 and CuCl2 to Gambusia holbrooki ...

In this work, the optimization calculations were carried out on quetiapine hemifumarat, 4, and its analogues, 1-5. These calculations were carried out using the B3LYP/6-31G(d) level of theory. The DFT calculations clarified a boat structure for dibenzothiazepine moiety of the molecule which piperazine moiety has a chair conformation. Thermal energies (E), enthalpies (H), and free energies (G) o...

the formation of nano/ultrafine grained ferrite in low carbon steels containing different amounts of niobiumwas investigated using thermomechanical treatment which consisted of annealing of 85% cold rolled martensite with different parameters. the specimens were characterized by optical and scanning electron microscopy and vickers hardness test. a lamellar dislocation cell structure was formed ...

Novel self-repairing Urea-Phenol-Formaldehyde (UPF) microcapsules containing linseed oil were prepared via in-situ polymerization in an oil-in-water emulsion. The main purpose of encapsulation is to control the release of linseed oil, when external conditions such as mechanical stress or energy cause microcapsules to break. These controlled release mechanisms of linseed oil make them suitable f...