Computational chemistry for graphene-based energy applications: progress and challenges

YesResearch in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries, photovoltaics and supercapacitors. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.vesk

Structural, magnetic, and electron transport properties of MnBi:Fe thin films

The structural, magnetic, and electron transport properties of Mn55=xFexBi45 (x¼0, 2, 4, 5, 8, 11, 13, 16) films prepared by multilayer deposition and annealing using e-beam evaporation have been investigated. Fe doping has produced a significant change in the magnetic properties of the samples including the decrease in saturation magnetization and magnetocrystalline anisotropy and increase in coercivity. Although the magnetization shows a smooth decrease with increasing Fe concentration, the coercivity jumps abruptly from 8.5 kOe to 22 kOe as Fe content changes from 4% to 5%, but the change in coercivity is small as the concentration goes beyond 5%. The temperature dependence of resistivity shows that the samples with low Fe concentration

Ligand-based computational modelling of platelet-derived growth factor beta receptor leading to new angiogenesis inhibitory leads

Abstract not availableRua, a A.Al-Aqtash, Malek A.Zihlif, Hana Hammad, Zeyad D.Nassar, Jehad AlMelitid, Mutasem O.Tah