It is estimated that all fossil fuels will be depleted by 2060 if we continue to use them at the
present rate. Therefore, there is an unmet need for an alternative source of energy with high …

Hydrogen technology provides efficient, clean and environment friendly alternative to fossil
fuel. A major challenge in use of hydrogen fuel is effective storage and release of hydrogen …

We studied theoretically the bonding of unsubstituted free-base phthalocyanine H 2 Pc and
its 3d transition metal complexes MPc (Mdouble bondMn, Fe, Co, Ni, Cu, Zn) with …

Pioglitazone is a prescription drug of thiazolidinedione group with hypoglycemic action.
Based on the computiational studies, pioglitazone-tetraphenyl borate was selected as a …

Although fullerene C 60 is a strong scavenger for alkyl radicals, it is insusceptible toward
peroxyl radicals. Substitution of carbon atoms in the fullerene cage by heteroatoms could …

Using ab-initio density functional theory, we investigate both molecular and atomic hydrogen
adsorption properties for sp 2-bonded carbon materials, such as graphene, fullerenes, and …

Various DFT functionals, including those containing long-range interactions and dispersion,
together with HF and MP2 theoretical methods, were used to identify the number of H2 …

The electronic states and band gaps of carbon materials such as graphene, fullerene, and
carbon nanotubes are strongly affected by radical addition. In the present study, the …

The interaction between hydrogen and carbonaceous nanostructures is of fundamental
interest in various areas of physical chemistry. In this contribution we have revisited the …

Functionalized fullerenes are known as a high-performance molecules. In this study, the
alkyl-functionalized fullerenes (denoted by R–C 60) have been investigated by means of the …