Atomic clusters lie somewhere in between isolated atoms and extended solids with distinctly
different reactivity patterns. They are known to be useful as catalysts facilitating several …

The primary objective of this article is to investigate the different physical properties of N (pn
alkyloxy benzylidene) pn alkyl aniline liquid crystalline compound using a quantum …

The noble‐gas‐trapping ability of the star‐shaped C5Li7+ cluster and O2Li5+ super‐alkali
cluster is studied by using ab initio and density functional theory (DFT) at the MP2 and M05 …

In this article, a comprehensive investigation into a series of liquid crystalline compounds
belonging to the α, ω-bis (4-alkylanilinebenzylidene-4′-oxy) alkane (m. OnO. m) family has …

The scientific community is engrossed in the thought of a probable solution to the future
energy crisis keeping in mind a better environment-friendly alternative. Although there are …

The stability and reactivity of planar starlike C6Li6 and its hydrogen-adsorbed analogue
were analyzed using density functional theory and ab initio molecular dynamics …

The study presents a comprehensive vibrational analysis of N-(4-n-pentyl-oxybenzylidene)-
4′-n-hexylaniline liquid crystal molecule. The vibrational observations are supported by …

A multiscale computational work is assessed to envisage the effect of HF doping on the
stability, structure, and reactivity of clathrate hydrates. Interaction of molecular hydrogen with …

The stability and hydrogen storage ability of M x-B6H6 complexes (M= Y–Mo, Ru–Ag, x= 1–
2) have been determined. Due to high stability, reversible average adsorption energy …

The purpose of this study is to show that H 2 is easily dissociated on lithium edge decorated
carbon systems to form strong C–H and Li–H bonds. This mechanism has not been …