Interaction of carbon nanotube with ethylene glycol-water binary mixture: A molecular dynamics and density functional theory investigation Read More » December 22, 2025
On the perturbation of the H-Bonding Interaction in ethylene glycol clusters upon hydration Read More » December 22, 2025
Density functional studies on the hydrogen storage capacity of boranes and alanes based cages Read More » December 22, 2025
Studies on the encapsulation of F – in single walled nanotubes of different chiralities using density functional theory calculations and car-parrinello molecular dynamics simulations Read More » December 22, 2025
Improving the hydrogen storage capacity of metal organic framework by chemical functionalization Read More » December 22, 2025
Structure and stability of (NG)nCN3Be 3+clusters and comparison with (NG)BeY0/+ Read More » December 22, 2025
Supramolecular functionalization and concomitant enhancement in properties of Au25 clusters Read More » December 22, 2025
Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives Read More » December 22, 2025
Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol-water binary mixture – a molecular dynamics and ONIOM investigation Read More » December 22, 2025
