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it is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. quantitative structure – activity relationship (qsar) studies and quantitative structure –property relationship (qspr) studies are active areas of chemical research that focus on the nature ofthis dependency. topological indices are the numerical value associated with chemical constitution...

nano fillers are part of new studies to enhance various properties of fluids and solids. for example, adding nanoparticles as an enforcement in nanocomposites or as an additive to improve thermal or electrical properties in nano-fluids are of extreme importance in science and industry. there are numerous methods to uniformly disperse nanoparticles in fluid and solid phase. one of the well-used ...

Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex ...

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...

This paper investigates the dynamical behavior of an assembled beam like structure with tip masses modeling a two stage space rocket structure. The beam like structure is composed of two beams connected together carrying two masses at the free ends to model the payload, and the stabilizing fins mass properties. The effect of non-homogeneity of the structure due to different cross section proper...

Several methodologies published in the literature can be used to construct realistic pore networks for simple rocks, whereas in complex pore geometry formations, as formed in tight reservoirs, such a construction still remains a challenge. A basic understanding of pore structure and topology is essential to overcome the challenges associated with the pore scale modeling of tight porous media. A...