Computational Approaches to Alkaline Anion-Exchange Membranes for Fuel Cell Applications.

Anion-exchange membranes (AEMs) are key components in relatively novel technologies such as alkaline exchange-based membrane fuel cells and AEM-based water electrolyzers. The application of AEMs in these processes is made possible in an alkaline environment, where hydroxide ions (OH) play the role of charge carriers in the presence of an electrocatalyst and an AEM acts as an electrical insulator blocking the transport of electrons, thereby preventing circuit break. Thus, a good AEM would allow the selective transport of OH while preventing fuel (e.

Interaction between favipiravir and hydroxychloroquine and their combined drug assessment: in silico investigations.

Unlabelled: Hydroxychloroquine (HCQ) and favipiravir (FPV) are known to be effective antivirals, and there are reports about their use to fight the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) despite that these are not conclusive. The use of combined drugs is common in drug discovery, and thus, we investigated HCQ and FPV as a combined drug. The density functional theory method was used for the optimization of geometries, spectroscopic analysis and calculation of reactivity parameters.

Can the Antivirals Remdesivir and Favipiravir Work Better Jointly? In Silico Insights.

The proverb "Old is gold" is applicable in drug discovery and the proverb "All that Glitters is not Gold" is also appropriate. In the COVID-19 era, there has been a race for drugs to be effective against SARS-CoV-2. There are reports about the uses of Remdesivir and Favipiravir as existing antivirals against virus but none have been conclusive so far.

Two-dimensional graphene-HfS van der Waals heterostructure as electrode material for alkali-ion batteries.

Poor electrical conductivity and large volume expansion during repeated charge and discharge is what has characterized many battery electrode materials in current use. This has led to 2D materials, specifically multi-layered 2D systems, being considered as alternatives. Among these 2D multi-layered systems are the graphene-based van der Waals heterostructures with transition metal di-chalcogenides (TMDCs) as one of the layers.

Influence of transition metal doping on the electronic and optical properties of ReS and ReSe monolayers.

We investigate the structural, electronic and optical properties of transition metal doped triclinic monolayered rhenium disulfide and diselenide (ReS and ReSe) by means of quantum mechanical calculations. The calculated electronic band gaps for ReS and ReSe monolayers are 1.43 eV and 1.