Schiff base complexes of transition metals are of particular interest to inorganic chemists because of their structural, spectral and chemical properties, which are often strongly dependant on the nature of the ligand structure. Large number of metal (II) complexes with Schiff-base ligands has been extensively studied for their interesting structural specialties, applications and properties. Th...

Due to their prevalence and roles in biological systems, single mismatches adjacent to G-U pairs are important RNA structural elements. Since there are only limited experimental values for the stability of single mismatches adjacent to G-U pairs, current algorithms using free energy minimization to predict RNA secondary structure from sequence assign predicted thermodynamic values to these type...

The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drugcombination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecularcomputational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different param...

The project is comparing two types of calculation derived graphene. Which one of these carbon graphene linked to the phenylalanine amino acid from the acidic site (-COOH) and another from the base site (-NH2). For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then the calculation of the thermodynamic parameters performed on ...

 In this article, synthesis of the explosive synthesis of 5- picrylamino-1, 2, 3, 4-tetrazole (PAT) from the reaction of 5-amino-1, 2, 3, 4-tetrazole with picryl chloride in different conditions of temperature, with density functional theory method were studied. For this purpose, at first the material contained in the both sides of reaction were geometrically optimized, then th...

theoretical study of the electronic structure, and nonlinear optical properties (nlo) analysis of 12-crown-4were done using density functional theory (dft) evaluations at the b3lyp/6-311g (d,p) level of theory. the optimized structure is nonlinear compound as indicated from the dihedral angles were presented. the calculated ehomo and elumo energies of 12-crown-4 (12cn4) can be used to explain t...