Graphene healing mechanisms: A theoretical investigation

Theoretical investigation of graphene-based photonic modulators

Integration of electronics and photonics for future applications requires an efficient conversion of electrical to optical signals. The excellent electronic and photonic properties of graphene make it a suitable material for integrated systems with extremely wide operational bandwidth. In this paper, we analyze the novel geometry of modulator based on the rib photonic waveguide configuration wi...

A Theoretical Investigation of Deformation Mechanisms in Calcite

A theoretical model for the plastic deformation of calcite, based on symmetry arguments and dislocation theory, is presented. Flow mechanisms suggested by the model conflict with those previously determined by Turner. Predictions from the model include translation gliding on e., ri, f and mI parallel to <110 ( i = 1,2,3; j = 1,2,3,4 ), and twin gliding on r (+) and (-) senses; s = 2.065, 0.630 ...

Theoretical Investigation of the Mechanisms of ERK2 Enzymatic Catalysis.

ERK2 are protein kinases that during the enzymatic catalysis, in contrast to traditional enzymes, utilize additional interactions with substrates outside of the active sites. It is widely believed that these docking interactions outside of the enzymatic pockets enhance the specificity of these proteins. However, the molecular mechanisms of how the docking interactions affect the catalysis remai...

Theoretical investigation of the photosensitization mechanisms of urocanic acid.

The photosensitization mechanisms of urocanic acid (UA), the main skin chromophores of ultraviolet (UV) light, are investigated by means of theoretical calculations. The results indicate that the direct photooxidative damage to DNA bases by triplet state UA through electron transfer reaction is not favorable on thermodynamic grounds. However, UA can photogenerate various reactive oxygen species...

Theoretical investigation of reaction mechanisms – from methodological development to applications