Since its introduction by August Kekulé in 1865, 1 the concept of aromaticity has been
continuously conquering new territories in chemistry (refs 2-20 are only a small fraction of …

We describe joint experimental and theoretical studies carried out collaboratively in the
authors' labs for understanding the structures and chemical bonding of novel atomic …

We have performed a detailed first-principles study of the penta-AlN2 nanostructure in the
Cairo pentagonal tiling geometry, which is dynamically stable due to the absence of …

In order to further improve the comprehensive performance of advanced aluminum (Al)
alloys, especially 7xxx Al-Zn-Mg-Cu alloys, tuning the relative ratios between major alloying …

Mixing of elements at the nanoscale can offer exciting possibilities of novel materials with
compositions, structures, and properties quite different from those known in bulk. Ab initio …

Abstract Density Functional Theory (DFT) based methods are applied to examine the
potential of lithium doped aluminium clusters consisting of 3–13 atoms for dinitrogen …

We demonstrated a first-principles investigation to search for magnetic superatoms in the
vanadium-doped lithium clusters VLi n (n= 1–13). The stabilities of VLi n clusters were …

The stability, electronic structure, and thermochemical properties of the pure Li n and boron-
doped Li n B (n= 1–8) clusters in both neutral and cationic states are studied using …

First principles electronic structure studies on the ground state geometries, stability, and the
electronic structure of Al n Na m and Al n Mg m (m≤ 3, n+ m≤ 15) clusters have been …

The structure of 55-atom Li–Na and Na–K nanoalloys is determined through combined
empirical potential (EP) and density functional theory (DFT) calculations. The potential …