the electronic structure, energy band structure and electronic density of 2 sno ceramic in cubicphase have been investigated using first principle full potential-linearized augmented plane wave (fp-lapw)method within density functional theory (dft). local density approximation (lda) and the generalizedgradient approximation (gga), which are based on exchange- correlation energy optimization wer...

In this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-CA) to convert carbon dioxide to bicarbonate ion. Density functional theory (DFT) using B3LYP and UB3LYP functional and three split-valance including 6-31G*, 6-311G** and 6-311++G** basis sets were used to calculate the details of electronic structure and electronic energy of act...

man raises level of his needs by falsifying the nature and construction of the built spaces. by examining various aspects and complex dimensions of the human, variable and different needs can be clearly seen. therefore, an architectural construction, especially housing, should be able to set the access conditions to meet the highest level of the needs and achieve to the highest level of respons...

Several research groups have recently reported ab initio calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different approaches. We analyze the relations between the two main approaches, based on calculation of the free energies of solid and liquid and on direct simulation of the ...

Following earlier three-dimensional ~3D! calculations, we present results of four-dimensional ~4D! calculations on dissociative and diffractive scattering of H2 from Pt~111! by extending the 3D model with a second degree of freedom parallel to the surface. A 4D potential energy surface ~PES! is constructed by interpolating four 2D PESs obtained from density-functional theory calculations using ...

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using ab initio techniques based on density functional theory ~DFT!. The methods are designed to give an ab initio approach to treating chemical equilibrium between coexisting solid and liquid solutions, and particularly the partitioning ratios of solutes between such solutions. For the liquid...

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold wurtzite structure and sixfold rocksalt structure coordination of the atoms. By means of density-functional theory, we study a total number of 256 16-atom clusters divided into 22 classes for the wurtzite structure and 16 clas...

Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...

We have investigated photosensitizing properties for porphrazine and eleven of its related derivatives based on time-dependent density functional theory (TD-DFT) calculations. The modles have been divided into two categories based on the existence of CN functional group in one category but not in the other one. The other functional groups include H, CH3, F, CF3, C6H5, and C6F5 counterparts. The...

Hydrogen is recognized as a potential and extremely interesting energy carrier, which can facilitate efficient utilization of unevenly distributed renewable energy. Furthermore, hydrogen has an extremely interesting chemistry and form compounds with most elements in the periodic table and with a variety of different types of bonds. Metal hydrides has recently become very interesting as new clas...