Scaling is an ongoing process and has become a trend in the microelectronics research.
Extensive scaling of transistors results in short channel effects which impacts device …

The electronic structure, effect of the substitution and the physical-chemical structure
relationship properties for thiophene derivatives, has been studied by Ab initio, MP2 and …

Electronic structures, effect of the substitution and structure-activity relationships for 1.2. 5-
oxadiazole derivatives, have been studied by RM1, ab initio, and DFT theory. In the present …

Stability and electronic properties of zigzag (3≤ n≤ 16) gallium phosphide nanotubes (GaP
NTs) have been analyzed by employing a systematic ab-intio approach based on density …

The equilibrium geometries of 1, 3, 4-thiadiazole have been determined and analyzed at Ab-
initio and DFT levels employing several basis sets. The molecular electrostatic potential …

Electronic structures, effect of the substitution and structure physical-chemistry properties
relationship for phenothiazine derivatives, have been studied by PM3, ab initio, and DFT …

Molecular geometry, electronic structure, effect of the substitution and structure activity
relationship for triazolothiadiazole derivatives, have been studied by molecular mechanics …

The equilibrium geometries of 12-membered macrolides have been determined and
analyzed at MM/MM+, PM3 and Ab-initio/HF levels. The molecular electrostatic potential …

In this study, the isolated boron nitride nanotube has been characterized using the B3LYP
exchange-correlation functional of theory by electron paramagnetic resonance of EPR3 …

The equilibrium geometry and electronic structures of the pyrimidine, were determined and
analyzed with ab initio/HF, and DFT method. In the present work, the calculated values …