Graphene oxide-safranin modified@polyacrylonitrile membranes for water purification: Reuse and mechanism based on theoretical calculations and XPS analysis Abstract: The difficulty in metabolizing and degrading complex dyes containing three or more aromatic rings ascends new alternatives […]
Bridging experiment and theory: Morphology, optical, electronic, and magnetic properties of MnWO4 Abstract: Manganese tungstate (MnWO4) compounds have gathered tremendous interest in the research community due to their wide range of applications. Herein, we show […]
Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations Abstract: We present a combined experimental and theoretical study to understand the structure and electronic and optical properties […]
Induced magnetization in Cu atoms at the Fe-Co/Cu3Au(001) interface: X-ray magnetic circular dichroism experiments and theoretical results Abstract: The induced magnetization in Cu atoms at the interface between ferromagnetic (FM) Fe/Co ultrathin films and a […]
Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface Abstract: Periodic density functional theory calculations were carried out to study the energetic and […]
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation Abstract: The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. […]
Charge transfer in Pr-Doped cerium oxide: Experimental and theoretical investigations Abstract: In this study was synthesized cerium oxide (CeO2) doped with praseodymium (Pr) using a microwave-assisted hydrothermal method. The positions of the vacancies with respect […]
Surface and electronic properties of rutile TiO2 thin films coated with PbO2 Abstract: Binary films of semiconductors have lots of potential applications in material science. Initially, these films were based on In2O3 but, because of […]
Adsorption of NH3 with Different Coverages on Single-Walled ZnO Nanotube: DFT and QTAIM Study Abstract: NH3 adsorption with different coverages on single-walled armchair and zigzag ZnO nanotubes (ZnONT) has been studied via periodic computational simulations at […]
Conducting Behavior of Crystalline alpha-pbo(2) as Revealed by DFT Calculations Abstract: PbO2 is one material that has recently emerged as potential transparent conducting oxide for applications in the modern opto-electronic industry. In this work the electronic […]
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