Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods.

In this paper, we demonstrate the performance of several density-based methods in predicting the inversion of S1 and T1 states of a few N-heterocyclic triangulene based fused ring molecules (popularly known as INVEST molecules) with an eye to identify a well performing but cost-effective preliminary screening method. Both conventional linear-response time-dependent density functional theory (LR-TDDFT) and ΔSCF methods (namely maximum overlap method, square-gradient minimization method, and restricted open-shell Kohn-Sham) are considered for excited state computations using exchange-correlation (XC) functionals from different rungs of Jacob's ladder. A well-justified systematism is observed in the performance of the functionals when compared against fully internally contracted multireference configuration interaction singles and doubles and/or equation of motion coupled-cluster singles and doubles (EOM-CCSD), with the most important feature being the capture of spin-polarization in the presence of correlation.

Corrigendum: Inhibition of coronavirus HCoV-OC43 by targeting the eIF4F complex.

[This corrects the article DOI: 10.3389/fphar.2022.

Xylooligosaccharide recovery from sugarcane bagasse using β-xylosidase-less xylanase, BsXln1, produced by Bacillus stercoris DWS1: Characterization, antioxidant potential and influence on probiotics growth under anaerobic conditions.

Xylooligosaccharides (XOS) are excellent prebiotic which improve health through selective modulation of beneficial gut microbiome. Its production from agroresidues using microbial xylanase is considered as sustainable and economic approach. In this study a xylanase producing bacterium isolated from decaying wood soil was phylogenetically identified and designated as Bacillus stercoris DWS1.

Structural and hemodynamic analysis of Weaire-Phelan scaffolds made of Ti-alloy as bone replacement component: A preclinical investigation.

In recent years, additively manufactured metallic scaffolds have generated significant interest among researchers working in the field of bone tissue engineering and orthopaedic implants. Although such intricate, porous architectures are promising as bone substitutes, they need to be thoroughly tested for structural robustness as well as their capacity for bony integration. In this present work, we introduced and preclinically evaluated the biomechanical viability of Weaire-Phelan (WP) Ti-alloy scaffolds as bone replacement components.

Zinc Oxide Nanoparticles Incorporated in Poly-Hydroxyethyl Methacrylate/Acrylamide Membrane Trigger the Key Events of Full-Thickness Wound Healing in a Rabbit Model.

Zinc oxide nanoparticles are known to possess anti-inflammatory, antibacterial, and antiseptic properties and find wide application in the preparation of topical ointments. Wound dressings in the form of hydrogels can replenish the wound microenvironment to aid the healing process in a multidimensional way. We have fabricated a composite hydrogel using 1-3 wt.