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...

one main group of organic chemistry is related to the aromatic compounds. in the present work, we replaced the ch group of benzene by silicon and nitrogen analogues. then, density functional theory (dft) calculations were carried out for six-membered heterocyclic si-n aromatic rings. full geometry optimizations were performed in gas-phase, and at b3lyp level using 6-311++g(d,p) and cbsb7 basis ...

density functional theory (dft) calculations were performed to investigate the properties of planar, tubular and conical forms of silicon nanostructures. the evaluated parameters including averaged bond lengths, binding energies, gap energies and dipole moments were then evaluated for the optimized models of study. the results indicated that the bond lengths between silicon atoms are different ...

we have investigated the electronic structure and thermodynamic properties of supercell of the
-al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...

Abstract: The opteoelectronical properties of B12N12 nano-cage was investigated in thepresent of some metals by density functional theory (DFT). After the adsorption of atoxic molecule with all complexes, the electronic properties in B11GeN12 nano-cagewere significantly increased. The UV-Vis adsorption and Infrared spectroscopy ofcyanogen chloride over the B11GeN12 have ...

The electronic and magnetic properties of the hypothetical compounds of MC (M=Al, Ga and In) are investigated by using first-principle calculations and pseudopotential plane wave self-consistent field method based on density functional theory. In order to find the most stable phase of MC (M=Al, Ga and In), we study them in zinc-blende (ZB), rocksalt (RS), wurtzite and NiAs crystal structures. W...

The structure of liquid water has been addressed by ab initio molecular dynamics simulations based on density functional theory. Exchange-correlation effects have beed described by the popular PBE and RPBE functionals within the generalized gradient approximation as these functionals also yield satisfactory results for metals which is important to model electrochemical interfaces from first pri...