An ab initio investigation on aromaticities in semiconductor systems

Structures and aromaticities of carbon-rich semiconductor microclusters Ge l Si m C n : An ab initio study

Investigation of effect of magnetic ordering on structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu) using ab initio method

Structural and electronic properties of double perovskites Sr2BWO6 (B = Co, Ni, Cu)  were studied  for each of three magnetic configurations nonmagnetic, ferromagnetic, and antiferromagnetic by using density functional theory in generalized gradient approximations (GGA) and strong correlation correction (GGA + U). Due to magnetic transition from antiferromagnetic to nonmagnetic phase, an electr...

Computational Investigation on Alcohol Nano Sensors in Combination with Carbon Nanotube; A Monte Carlo and Ab Initio Simulation

Single walled nanotubes (SWNT) are common interested nanovehicle to make biosensors more sensitive.Carbon nanotubes (CNTs) have many distinct properties make them to be exploited to develop the nextgeneration of such nano sensors .The Keto-Enol tautomerization is one of the most common investigatedsubjects of isomerism in this regards, sensors are devices that are able to detect and change the ...

Investigation of Water Cluster ((H2O)n , n = 2-6) in Aspect of Structures, Energies and Thermodynamic Properties by Ab Initio methods

The intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. As a result of this (H2O)n systems have received a great significant of attention, both experimental and theoretical. All calculation of this study are carried out by Gaussian 98 soft ware. Geometry optimization for each cluster were be ...

An ab initio quantum chemical investigation of TOMS nmr SHIELDING TENSORS IN Adenine-thymine, Adenine-uracil, Guanine-Cytosine & uracil-quartet: comparison between theoretical and experimental results

We have evaluated the NMR shielding tensors for A:T,G:C,A:U in Watson-crick, and U-quartet. We have computed NMR shielding tensors at B31YP level by using 6-31G(d) basis set. We have compute anisotropy and asymmetry in A:T,G:C,A:U and U-quartet. The NMR shielding tensors were calculated using the GIAO method. The natural bonding orbital analysis (NBO) were performed. NBO calculation have been ...