Graphene derivatives are an emerging and important class of promising materials because they can bear a wide variety functional groups, rendering them suitable for plethora applications, ranging from energy storage to sensorics. Further functionalisation these requires thorough understanding their reactivity at the molecular level organic groups close effectively infinite surface, which may aff...

Metrics associated with ozone (O3) formation are investigated using the California Institute of Technology (CIT) three-dimensional air-quality model. Variables investigated include the O3 production rate (P(O3)), O3 production efficiency (OPE), and total reactivity (the sum of the reactivity of carbon monoxide (CO) and all organic gases that react with the hydroxyl radical). Calculations are sp...

Calcite-water interactions are important not only in carbon sequestration and the global carbon cycle, but also in contaminant behaviour in calcite-bearing host rock and in many industrial applications. Here we quantify the effect of variations in surface structure on calcite surface reactivity. Firstly, we employ classical Molecular Dynamics simulations of calcite surfaces containing an etch p...

Controlling the reactivity and stability of graphene-supported Ru NPs by modifying their surface with pyrene-tagged N -heterocyclic carbene ligands.

The interactions between N-hydroxyurea (NHU) as anticancer drug and SWCNTs (pure and Fe-doped) were investigated with density functional theory. In this study, large long-range corrected CAM-B3LYP and B3LYP were employed to investigate the stability of the different NHU-CNT and NHU/Fe-CNT complexes in the gas phase and solution (water). The presence of an iron atom would create suitable space o...

The effect of B doping on the surface (111) reactivity has, in the present study, been investigated for various surface terminations, H, OH, Oon-top, and F. This type of surface modification has experimentally been proven to be extremely important for, for example, applications based on surface electrochemistry. Density functional theory (DFT) has here been used to study both the local and more...

Nanoscale Zero Valent Iron (nZVI) represents a promising material for subsurface water remediation technology. However, dry, bare nZVI particles are highly reactive, being pyrophoric when they are in contact with air. The current trends of nZVI manufacturing lead to the surface passivation of dry nZVI particles with a thin oxide layer, which entails a decrease in their reactivity. In this work ...

The variability in the morphology, modal number of chromosomes, TCR expression and functional reactivity of a CII-specific T-cell hybridoma at continuous subcultivation have been investigated. As the number of passages increased, besides the oval semiadherent cells (normal phenotype), fibroblast-like cells (transformed phenotype) were also observed. The two cell subpopulations differed in their...