In the complex (bispyridine -2 and 6-dicarboxylate copper II)) at position H number 26 with modifications of ligands such as vinyl, acetylene and isopropyl, changes in the valance / charge ratio for oxygen and carbon atoms in these complexes have been investigated by methods Initial calculations (ab initio) have been performed at two levels of HF, DFT. Finally, their stability is compared with ...

We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...

In [27], we introduced Floer homology theories HF(Y, s), HF(Y, s), HF(Y, t), ĤF (Y, s),and HFred(Y, s) associated to closed, oriented three-manifolds Y equipped with a Spinc structures s ∈ Spinc(Y ). In the present paper, we give calculations and study the properties of these invariants. The calculations suggest a conjectured relationship with Seiberg-Witten theory. The properties include a rel...

Two-dimensional (2D) honeycomb systems made of elements with d electrons are rare. Here, we report the fabrication of a transition metal (TM) 2D layer, namely, hafnium crystalline layers on Ir(111). Experimental characterization reveals that the Hf layer has its own honeycomb lattice, morphologically identical to graphene. First-principles calculations provide evidence for directional bonding b...

More recently medical chemistry research has been focused on proteins that drive and controlcell cycle progression. Among them, the cyclin dependent kinases (cdk’s) are a group ofserine/threonine kinases, which rule the transition between successive stages of the cell cycle. Theactivity of cdk’s is regulated by multiple mechanisms, including binding to cyclins, which is a broadclass of positive...

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 investigate the influence of deformation on the possible occurrence of long-lived K isomers in Hf isotopes around N = 116, using configuration-constrained calculations of potential-energy surfaces. Despite having reduced shape elongation, the multi-quasiparticle states in Hf remain moderately robust against triaxial distortion, supporting the long expected occurrence of exceptionally long-li...

Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutr...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

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...