Drug delivery clusters based on nanocages recently have been the most capable to study.
Adipic acid (ADPA) interaction mechanism over nanocages of X (Al/B) 12Y (N/P) 12 was …

The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca)
doped Be 12 O 12 and Mg 12 O 12 nanocages were investigated. For each nanocage, both …

The current work is concerned with the theoretical discernment of adsorption processes
between the Furo [3, 2-c] pyridine-2-carbaldehyde and bimetallic clusters (Cu-Ag, Cu-Au …

The influence of superalkali oxides on structural, electrical and the optical properties of 6-5
isomer of C 24 fullerene nanocluster was investigate using DFT calculations. It was shown …

Density functional theory (DFT) calculations were used to study the effect of scandium
doping on the structural, energetic, electronic, linear and nonlinear optical (NLO) properties …

Density functional theory (DFT) was performed to investigate effect of superalkali (M 3 O, M=
Li, Na and K) on structure, electrical and nonlinear optical properties (NLO) of C 20 fullerene …

DFT calculations at the B3LYP-D3/6-31G (d) level of theory was employed to study the
possibility of the Ca 12 O 12 nanocluster in Li and Na atom/ion batteries. For this reason, the …

Abstract The decoration of Li, Na, K, Be, Mg and Ca metal atoms on C _ 20 C 20 fullerene
was studied using the density functional theory (DFT) method. It was shown that the structure …

In this research, the density functional theory (DFT) method was used to study the structural,
electrical, linear and nonlinear optical (NLO) properties of pristine and B, Al and Ga doped …

According to density functional theory, we investigate the effects of BF 3, BF 4, BCl 3, AlF 3,
AlCl 3, AlBr 3, BeF 3, GaF 3, GaCl 3, GaBr 3, NO 3, BS 2, BSO, BO 2, F 2, PF 5, PCl 5, and …