Catalytic engineering of transition metal (TM: Ni, Pd, Pt)-coordinated Ge-doped graphitic carbon nitride (Ge@g-c3n4) nanostructures for petroleum hydrocarbon separation: An outlook from theoretical calculations.

The extraction, processing, and utilization of petroleum often results in the release of diverse hydrocarbon pollutants into the environment, leading to severe ecological and health implications. Herein, the adsorption and separation of ethane (EAN), ethene (EEN), ethyne (EYN), and benzene (BZN) fractions of paraffin, olefin, acetylene, and aromatic petroleum hydrocarbons were investigated via the catalytically engineered nickel group transition metals; nickel (Ni), palladium (Pd), and platinum (Pt). These transition metals were coordinated on Germanium-doped graphitic carbon nitride (Ge@g-CN) nanostructures, and the behavior of the systems was studied through Kohn-Sham density functional theory (KS-DFT) with the B3LYP-D3(BJ)/Def2-SVP computational method.

Elucidating the structural basis for the enhanced antifungal activity of amide derivative against : a comprehensive computational investigation.

The continuous search for more effective options against well-known pathogens such as remains the rationale for the search for novel lead compounds from various sources. This study aims to investigate the chemical structure, chemical properties, of 5-(2-((5-(((1S,3R) -3-(5-acetamido-1,3,4-thiadiazolidin-2-yl) cyclopentyl) methyl)-1,3,4-thiadiazolidin-2-yl)amino)-2-oxoethyl)-2-methyl-2,3-dihydro-1H-pyrazol-3-ide designated ATCTP using DFT method ωB97XD/-311 +  + g(2d, 2p) and the biological potential of compound ATCTP against using molecular docking and ADMET studies. Geometry optimization was carried out in DMSO, ethanol.

Impact of Polythiophene ((CHS); = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study.

This study addresses the formidable persistence of tetracycline (TC) in the environment and its adverse impact on soil, water, and microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((CHS); = 3, 5, 7, 9) units and the subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating the molecular structure, adsorption, excitation analysis, and photodegradation mechanism of tetracycline within the framework of density functional theory (DFT) at the B3LYP-gd3bj/def2svp method. This study reveals a compelling correlation between the adsorption potential of the nanocomposites and their corresponding excitation behaviors, particularly notable in the fifth and seventh units of the polythiophene configuration.

Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for HS gas applications: intuition from computational study.

This comprehensive study was dedicated to augmenting the sensing capabilities of Ni@GP_PEDOT@HS through the strategic functionalization with nitrogen, phosphorus, and sulfur heteroatoms. Governed by density functional theory (DFT) computations at the gd3bj-B3LYP/def2svp level of theory, the investigation meticulously assessed the performance efficacy of electronically tailored nanocomposites in detecting HS gas-a corrosive byproduct generated by sulfate reducing bacteria (SRB), bearing latent threats to infrastructure integrity especially in the oil and gas industry. Impressively, the analysed systems, comprising Ni@GP_PEDOT@HS, N_Ni@GP_PEDOT@HS, P_Ni@GP_PEDOT@HS, and S_Ni@GP_PEDOT@HS, unveiled both structural and electronic properties of noteworthy distinction, thereby substantiating their heightened reactivity.

Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory agent.

Inflammation, a characteristic physiological response to infections and tissue damage, commences with processes involving tissue repair and pathogen elimination, contributing to the restoration of homeostasis at affected sites. Hence, this study presents a comprehensive analysis addressing diverse aspects associated with this phenomenon. The investigation encompasses the synthesis, spectral characterizations (FT-IR, H NMR, and C NMR), and molecular modeling of p-phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF), a potent agent in promoting inflammation.

Interlinking alcohol intake, mental stress, psychotic experiences and job performance of higher institutions' graduates: A structural equation modelling.

Background: Graduates' job performance has become a matter that needs urgent attention. This is because many stakeholders are increasingly becoming interested in understanding the extent schools are able to produce output that meets the yearnings of society. Along these lines, we examined the contributions of alcohol intake to the job performance of higher education graduates while treating mental stress and psychotic experiences as mediators in the nexus.