Semiconductor nanomaterials have found numerous applications in optoelectronic device fabrication and in platforms for drug delivery and hyperthermia cancer treatment, and in various other biomedical fields because of their high photochemical stability and size-tunable photoluminescence (PL). However, little attention has been paid to exploring the energetics of formation of these semiconductor...

polycyclic aromatic hydrocarbon (pah) plays an important role in the formation of combustion-generatedparticles such as soot, and their presence in atmosphere aerosols has been widely shown. the formation of five-membered rings, detected in combustion effluent, is of great interest due to their genotoxic activity.the present study reports an investigation of the electronic structure of acenapht...

The binding of metal ions at the interface of protein complexes presents a unique and poorly understood mechanism of molecular assembly. A remarkable example is the Rad50 zinc hook domain, which is highly conserved and facilitates the Zn2+-mediated homodimerization of Rad50 proteins. Here, we present a detailed analysis of the structural and thermodynamic effects governing the formation and sta...

Objective: The present work describes complexation study of sulfonylurea based drug, glimepiride with divalent metal ions (Mg2+, Ca2+, Cu2+and Zn2+ Methods: The stoichiometry of resulting metal ion-glimepiride complexes were ascertained by molar conductance vs. mole ratio of glimepiride/metal ion plots, Job’s method of continuous variation and liquid chromatography-mass spectrometric analysis. ...

In this investigation, the influence of doping graphene with silicon in the adsorption of alanine amino acid was inspected computationally. For this purpose, the structures of pure graphene, silicon doped graphene, alanine and 10 derived products of the alanine reaction with pure and silicon doped nano-adsorbents were optimized geometrically. Afterwards, the values of adsorption energy, formati...

Bubble nucleation in liquid confined nanochannel is studied using molecular dynamics simulations and compared against the over smooth surfaces (i.e. without confinement). Nucleation argon achieved by heating part of a platinum surface to high temperatures surface-to-liquid algorithm implemented LAMMPS. The hydrophilicity nanochannels increased understand its effect on behaviour. Liquid structur...