The interaction of Magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (CMP,UMP,dTMP) were studied at the Hartree-Fock level Theory. We used LANL2DZ basis set for Mg and 6-31g* basis set for atoms.The basis set superposition error (BSSE) begins to converge for used Method/basis set. The gauge-invariant atomic orbital (GIAO) method and the continuous-set-of-gauge-transfo...

the present work reports the detailed b3lyp/6-311++g(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. all computations were carried out in gas phase attemperature 293.15 k and pressure 1 atm. firstly; the potential energy surface (pes) of the groundstate ...

despite its numerous potential applications, two-dimensional monolayer graphyne, a novel form of carbon allotropes with sp and sp2 carbon atoms, has received little attention so far, perhaps as a result of its unknown properties. especially, determination of the exact values of its elastic properties can pave the way for future studies on this nanostructure. hence, this article describes a dens...

Ab initio calculations at the density functional theory (DFT) and the second-order Møller−Plessetperturbation theory levels with 6-31+G(d), 6-31G(d) basis sets for non-metal atoms and LANL2DZfor metal have been performed for the adsorption of dimethyl methylphosphonate (DMMP) on ZnOby Gaussisn 98 program. The calculated rotational constants by B3LYP/6-31G(d) are in moreagreement with the experi...

Density functional theory (DFT) calculations have been performed to investigating the effects of themolecular oxygen impurity on the quadrupole coupling constant (Qcc) parameters of armchair and zigzagboron nitride nanotubes (BNNTs). Optimization processes have been performed to relax the original andimpure structures of the investigated BNNTs. Afterwards, the Qcc parameters have been evaluated...

Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...

In this paper, we have used density functional perturbation theory (DFPT) and Pseudo-potential method to calculate the phonon spectrum, phonon density of states (DOS), specific heat capacity and mechanical properties of (5,5) armchair and (9,0) zigzag Single Wall Carbon Nanotubes (SWCNTs). Our calculations show that Young’s modulusfor (5,5) and (9,0) nanotubesare higher than 1TPa. We have also ...

The N-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. The quantum theoretical calculations for two crystal structures of N-(2-benzoyl-phenyl) oxalyl (compounds I and II) were performed by Density Functional Theory (B3LYP method and 6-311+G* basis set). From the optimized structures, geometric paramet...

Importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. The mechanical properties of porous graphene such as its Young’s modulus, Poisson’s ratio and the bulk modulus as the determinative properties...