DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers.

In this work, we use a combination of dispersion-corrected density functional theory (DFT-D3) and the TiberCAD framework for the first time to investigate a newly designed and synthesized class of (CHN)[CuCl] 2D-type perovskite. The inter- and intra-atomic reorganization in the crystal packing and the type of interaction forming in the active area have been discussed via Hirshfeld surface (HS) analyses. A distinct charge transfer from CuCl to [CHN] is identified by frontier molecular orbitals (FMOs) and density of states (DOS).

Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG analysis.

Theoretical computations of pyrimidine-based azo dyes were performed by the DFT approach using the B3LYP/6 - 31G(d,p) basis set. The molecules were optimized based on the same basis set by calculating the minimum energy. FMOs, DOS and GCRD were computed for kinetic stability and chemical reactivity of the selected compounds.

Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson's, anti-lung cancer, and anti-human infectious agent.

The potential of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) as an anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was extensively assessed in the current study. To accomplish this, the compound BFDP was synthesised and analysed using several spectroscopic approaches, such as NMR, mass and FT-IR spectral studies. The computational calculations for the molecule were carried out using density functional theory (DFT) at the B3LYP/6-311G++ (d,p) level of theory.

Therapeutic Benefits of Tuna Oil by In Vitro and In Vivo Studies Using a Rat Model of Acetic Acid-Induced Ulcerative Colitis.

Ulcerative colitis (UC), an inflammation of the colon lining, represents the main form of inflammatory bowel disease IBD. Nutritional therapy is extremely important in the management of ulcerative colitis. Fish oil contains long-chain omega-3 polyunsaturated fatty acids, which have beneficial effects on health, including anti-inflammatory effects.

Enhanced detonators detection in X-ray baggage inspection by image manipulation and deep convolutional neural networks.

Detecting detonators is a challenging task because they can be easily mis-classified as being a harmless organic mass, especially in high baggage throughput scenarios. Of particular interest is the focus on automated security X-ray analysis for detonators detection. The complex security scenarios require increasingly advanced combinations of computer-assisted vision.

Complementary data on the distribution of Nephus (Nephus) incisus (Har. Lindberg, 1950) (Coleoptera: Coccinellidae) in the Palaearctic and Afrotropical regions.

Nephus incisus has previously been considered to be a species endemic to the Canary Islands. In this note we present data indicating that its range is wider. The newly recorded sites are in northern Algeria, south of mainland Spain and Cape Verde.

Hydrogel Films Based on Chitosan and Oxidized Carboxymethylcellulose Optimized for the Controlled Release of Curcumin with Applications in Treating Dermatological Conditions.

Cross-linked chitosan (CS) films with aldehyde groups obtained by oxidation of carboxymethyl cellulose (CMC) with NaIO were prepared using different molar ratios between the CHO groups from oxidized carboxymethyl cellulose (CMCOx) and NH groups from CS (from 0.25:1 to 2:1). Fourier-transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy demonstrated the aldehyde groups' presence in the CMCOx.

Assessment of Testicular mRNA Expression Correlated with Testis and Seminal Vesicle Activities in the Libyan jird (, Rodentia: Muridae) during Breeding Season Compared with Nonbreeding Season.

The Libyan jird (, 1823) is a wild desert rodent that is a seasonal breeder species adapted to breed when the environmental conditions can satisfy the energy and hydrous requirements of pregnant and nursing females to ensure that births occur at the most favorable time of the year. We assessed gene expression of testicular luteinizing hormone receptor () correlated to testis activity. The expression of was evaluated using quantitative Real Time-Polymerase Chain Reaction (qRT-PCR and the testis activity by a histological method in adult male Libyan jirds during the nonbreeding and breeding seasons.

Effect of processing time on removal of harmful emerging salt pollutants from saline-sodic soil during electrochemical remediation.

The recent climate change has spawned a new emerging environmental hazard known as soil salinity. The lacks of rainfall and global warming have drastically increased the concentration of harmful emergent salt pollutants (HESPs) to toxic levels for natural and human assets. Electrochemical remediation (ECR) has been successfully used in remediation of contaminated soils.