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...

ab initio calculations were employed to investigate nitrogen inversion as a configuration change that can supply an infinitely useful switchable control mechanism for some complex systems. in this paper, design of a new artificial molecular nanohinge is discussed based on nitrogen inversion in which reciprocating motion of substituent in effect of inversion phenomenon, led to an open–close moti...

background: monte carlo (mc) modeling of a linear accelerator is a prerequisite for monte carlo dose calculations in external beam radiotherapy. in this study, a simple and efficient model was developed for elekta sl-25 linear accelerator using mcnp4c monte carlo code materials and methods: the head of elekta sl-25 linac was simulated for 6 and 18 mv photon beams using mcnp4c mc code. energy sp...

A brief background to the development of the rock engineering design process is given, showing that since the development of the science of mathematics, deterministic methods have been used to perform various calculations. The variability of rock properties and support characteristics have always been known. However, they were not explicitly used in design but compensated for by the use of a sa...

in this work facile sol-gel (pechni) method has been successfully established to synthesize zn4b6o13 nanocrystals which have cubic crystals with lattice parameter: a =7.48 a. the structure and morphology of the obtained material were studied by x-ray diffraction (xrd), infrared spectra (ir), scanning electron microscopy (sem) and photoluminescence analysis. the experimental results show a band ...

the stacking mechanism of the 1h-4h proton transfer in 4-pyridone, 4-pyridinthione and p-aminopyridineare constructed. for quantitative description of this process by means of the quamtumchemicalmethod density functional theory (dft) the activation energy (

cycloaddition reaction between c30 and hula-i, 3-diene was studied within the snimework of am i (rhf)level. the reaction involving the double bond between two hexagons and a hexagon and a pentagon, as wellas the cycloaddition products followed by disrotatory ogs s electrocyclic ring openings were considered.thermodynamics parameters and stability energy and innsation state are evaluated in thre...

mndo semi-empirical scf mo calculations are used to study the pyramidal nitrogen atom inversion and configurational equilibria in the title compounds.