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...

stabilizations and atomic level quadrupole coupling constant (cq) properties have been investigated for graphene–like monolayers (g–monolayers) of boron nitride (bn), boron phosphide (bp), aluminum nitride (aln), and aluminum phosphide (alp) structures. to this aim, density functional theory (dft) calculations have been performed to optimize the model structures and also to evaluate the cq para...

to explore the possibility of using graphene based biosensor, adsorption of hydrogen peroxide on graphene has been investigated using density functional theory. the electronic properties of defect free and defective graphene in the presence of different number of hydrogen peroxide have been studied. the graphene with the most stable configuration defect named as sw defect is considered. the hig...

density functional theory ,(dft) calculations have been performed to investigate the properties ofcarbon decorated (c-decorated) models of boron nitride (bn) nanocones. to this aim, the apex andtip of nanocone have been substituted by the carbon atoms to represent the c-decorated models. theresults indicated that dipole moments and energy gaps could reveal the effects of c-decorations onthe pro...

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

electrode potential of 2-(2,3-dihydroxy phenyl)-1,3-dithiane (dpd) was investigated by means of cyclic voltammetry (cv) at various potential scan rates. the calculated value was compared with the experimental value obtained by cyclic voltammetry (cv). all experiments were done in aqueous phosphate buffer solutions at different phs. the experimental redox potential of dpd was obtained to be 0.75...

dft calculations were applied to evaluate the electronic and magnetic properties of zigzag bc2nnanotubes based on the 13c, 15n, and 11b nmr parameters and natural charge analysis. weconsidered three types of zigzag nanotubes, zz-1, zz-2, and zz-3 (n, 0) with n = 8, 12, and 14. theobtained results indicated the divisions of the electrostatic environments around c nuclei into a fewlayers, consist...

in this work, we report results of calculations based on the density functional theory of different species metal-ozone, containing mercury, silver and gold. the chosen species range from small molecules and large transition-metal containing ozone with mercury, silver and gold complexes. a comparative analysis of the description of the metal-oxygen bond obtained by different methodologies is pr...

objective(s): first principles calculations were performed to study four multiple sclerosis drugs namely, ampyra, fingolimod, mitoxantrone and eliprodil in gas and liquid phases using density functional theory (dft). computational chemistry simulations were carried out to compare calculated quantum chemical parameters for ampyra, fingolimod, mitoxantrone and eliprodil. materials and methods: al...