The most stable forms of E5Li7+ (E= Ge, Sn, and Pb) have been explored by means of a
stochastic search of their potential‐energy surfaces by using the gradient embedded genetic …

In the current work we studied a structural transition from nonplanar three-dimensional
structures to planar benzene-like structures in the Si6–n C n H6 (n= 0–6) series. We …

The structures and bonding of the CE42− clusters (E= Al, Ga, In, Tl) have been theoretically
studied via B3LYP/def2-TZVP computations. Total energies were recalculated at the CCSD …

We have explored in silico the potential energy surfaces of the C5Linn− 6 (n= 5, 6, and 7)
clusters using the Gradient Embedded Genetic Algorithm (GEGA) and other computational …

We explore in detail the potential energy surfaces of the AlxMgy (x, y= 1–4) systems as case
studies to test the utility and limitations of simple rules based on electron counts and the …

It is shown by density functional theory calculations that high symmetry silicon cages can be
designed by coating with Li atoms. The resulting highly symmetric lithiated silicon cages (up …

Herein we report the systematic exploration of the potential energy surfaces of a series of
clusters with formula E5M7+ (E= C‐Pb and M= Li‐Cs). Fifteen of these combinations adopt a …

Extensive potential energy surface explorations of twenty‐five clusters with the formula
E3M3+ (E= Group 14 element and M= Group 1 element) through density functional theory …

The potential energy surface of C6Li6 was re‐examined and a new non‐symmetric global
minimum was found. The new structure can be described as three C22− fragments strongly …

The present study concentrates on the catalytic pyrolysis of a waste bio-packaging material,
namely, jute, under iso-thermal and non-isothermal conditions using a 50 mm diameter and …