In this paper, the quantum chemistry calculations related to the structural parameter of the chromite and molybdate anions and the complexes obtained from them with the glycine and alanine amino acids were performed. The calculations were carried out using HF and DFT methods and in the base series 6-31G *. Thermodynamic studies related to the formation of complexes have been considered and thei...

A theoretical study of the kinetic and mechanism of intramoleccha cychcation of (1)-undeca-7,8-dien-2-yne was performed using MT methods at B3LYP and B3PW91 levels of theory using 6-311g, 6-311C.6-31 IGs*, 6-31I+G, 6-31 I4-SG and 6-3114H-Gs* basis seo. Equilibrium molecular geometries andharmonic vibrational frequencies of the reaccint, transition state and product wens calculated. Theconsidere...

The relative stability of hydrogen-bonded of Molybdate-Phosphonic Acid (MPA) complex (1:2) ingas phase has been carried out using Density Functional Theory (DFT) methods. The methods are usedfor calculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets: D95**and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predictedhydrogen-bond geom...

population-based genetic association studies have proven to be a powerful tool in identifying genes implicated in many complex human diseases that have a huge impact on public health. an essential quality control step in such studies is to undertake hardy-weinberg equilibrium (hwe) calculations. deviations from hwe in the control group may reflect important problems including selection bias, po...

Because the partition coefficient is one of the most important parameters affecting microsegregation, the aim of this research is to experimentally analyse the partition coefficient in Al-Mg alloys. In order to experimentally measure the partition coefficient, a series of quenching experiments during solidification were carried out. For this purpose binary Al-Mg alloys containing 6.7 and 10.2 w...