Density functional theory calculations are utilized for probing the effect of doping Al, Ga, and
Zn atoms on the sensing performance of a C60 fullerene in detecting the dichlorosilane (DS) …

Density functional theory (DFT) is used to examine the formation possibility of a stable
interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum …

We have carried out the structural, electronic and optical properties of Iron (Fe)-doped TiO 2
thin films by sol-gel technique. The results reveal that the thin films form in a granular …

We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …

In this study, we have performed a thorough examination of density functional theory (DFT)
and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3 …

The performance of organic cells based on bulk heterojunctions (BHJs) has improved
recently, but further improvements are necessary. In this work, we have carried out a …

Although rare earth (RE) nitride adopt a rock salt as equilibrium structure, the first-principles
calculations; based on density functional theory (DFT) with the ultrasoft pseudopotential …

In this work, we combine the CALYPSO method with DFT calculations to conduct a
comprehensive structural search of Ta 2 B n (n= 10∼ 20) clusters. Among all the candidate …

In this work, the electronic and optical properties of the A l 0.75 V 0.25 N compound in the
rock-salt structure are investigated using the first-principles calculations based on spin …

We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-
diyne (C 90-18n (BN) 9n H 18; n= 0-5) sheets using the density functional theory (DFT). The …