The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...

Strategic bidding in joint energy and spinning reserve markets is a challenging task from the viewpoint of generation companies (GenCos). In this paper, the interaction between energy and spinning reserve markets is modeled considering a joint probability density function for the prices of these markets. Considering pay-as-bid pricing mechanism, the bidding problem is formulated and solved as a...

this work is conducted to obtain mechanical properties of microtubule. for this aim, interaction energy in alpha-beta, beta-alpha, alpha-alpha, and beta-beta dimers was calculated using the molecular dynamic simulation. force-distance diagrams for these dimers were obtained using the relation between potential energy and force. afterwards, instead of each tubulin, one sphere with 55 kda weight ...

in this work, the (100) surface of au and pts face centered cubic lattice, has been simulated in monte-carlo method, using a 486-dx2 computer. the potential equation that was used for the interaction among atoms in the metal surfaces is called sutton and chen potential. this potential is introduced for the interaction of floating nuclei in the electron sea, and attractive term is a many body po...

the interaction of biomolecules with carbon nanotubes (cnts) has generated a great deal ofinterest in the past few years. the interaction between b-form single-strand dna (ssdna) andsingle-walled carbon nanotubes (swcnts) is a subject of intense current interest; however thereare a relatively small number of papers in the literature dealing with interaction of dna andswcnts. in this work we inv...

In this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. Theinteraction energy of the oxygen atom to a CNT is calculated. The effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...