we have performed density functional theory (dft) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (sints). to this aim, the structures of pristine and defective(5,5) sints have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

objective(s): vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. structural study and finding the active site of vinblastine are the targets of this research.   materials and methods: vinblastine was optimized in vacuum and then in different solvents by density functional theory (dft) method. nuclear magnetic resonance (nmr) ...

in this study, we present the work on the physicochemical interaction between the anti-cancer alkaloidberberine (brb) and dna with the purpose of designing drugs that interact more with dna. molecularmodeling on the complex formed between berberine and dna presented that this complex was undeniablyfully able of participating in the formation of a stable intercalation site. besides, the molecula...

in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

Density Function Theory (DFT) calculation was used to find out ground and excitation states for graphene ribbons, types of adsorption, energy gap, maximum wave length optical band gap. Adsorption showed that CO2 gas molecule had chemical adsorption in distance 1 1.5 Angstrom. appeared have physical 2 2.5 decreased when the between surface increased. Resulting from there a change Angstrom due at...

An analytical equation of state by Song and Mason is developed to calculate the PVT properties ofmercury. The equation of state is based on the statistical-mechanical perturbation theory of hard convexbodies and can be written as a fifth-order polynomial in the density. There exists three temperaturedependentparameters in the equation of state; the second virial coefficient, an effective molecu...

A new theory for the dynamics of concentrated colloidal suspensions and the colloidal glass transition is proposed. The starting point is the memory function representation of the density correlation function. The memory function can be expressed in terms of a time-dependent pair-density correlation function. An exact, formal equation of motion for this function is derived and a factorization a...