Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl

Two series of 1,3,4-oxadiazole derivatives at the sixth position of the 2,4-di-tert-butylphenol group were synthesized.

This study investigated the bioethanol production from green algae Chlorella vulgaris depending on its carbohydrate-enriched biomass. Four different phosphorous concentrations were employed to stimulate bioethanol production from Chlorella vulgaris. The impact of various phosphorous values on Chlorella vulgaris growth rate as well as primary product (carbohydrate) were evaluated. High performance liquid chromatography was utilized in this work. The stationary phase was identified as day 14, 12, 10 and 6 in treatments 6, 4, 2 and g/L, respectively. The findings suggest that the treatment without phosphorous addition had the highest record of carbohydrate content (22.64% dry weight) as well as the highest bioethanol yield (20.66% dry weight).

Toxoplasma gondiiis an obligate intracellular protozoan parasite of the phylum Apicomplexa, and toxoplasmosis is an important disease of both humans and economically important animals. With a limited array of drugs available there is a need to identify new therapeutic compounds. Aureobasidin A (AbA) is an antifungal that targets the essential inositol phosphorylceramide (IPC, sphingolipid) synthase in pathogenic fungi. This natural cyclic depsipeptide also inhibitsToxoplasmaproliforation, with the protozoan IPC synthase orthologue proposed as the target. The data presented here show that neither AbA nor an analogue (Compound 20), target the protozoan IPC synthase orthologue or total parasite sphingol

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (