some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

the objective of this study was to assess the adsorption potential of activated carbon (ac) asan adsorbent for the removal of murexide (mu) from aqueous solutions. the influence of variablesparameters including ph, amount of adsorbent, sieve size of adsorbent, temperature and contact timeon mu removal was studied. following optimization of variables, the relation between concentrations ofdye re...

a series of complexes of the type trans-[co(acacen)(amine)2]clo4, where (acacen) is the (bis(acetyleacetone) ethylenediimine) and the amines are benzyl amine (bzlan) 1, 2-amino pyrimidine (2ampy) 2, n-methylpipirazine (nmpip) 3, 3-methyl pyridine (3mpy) 4, p-toluidine (p-toldn) 5, has been synthesized and characterized by uv-vis. and ft-ir. the kinetics of the substitution reaction of [co(acace...

extracts of cotoneaster medicus, glycyrrhiza glabra, as endemic plants of iran, along with mixture of them were investigated for their antioxidant activities using 2, 2- diphenyl-1-picrylhidrazyl (dpph) reagent. uv-vis spectrophotometry method was used to evaluate the ability of cotoneaster and glycyrrhiza glabra antioxidant to scavenge dpph radical. the kinetic parameters such as rate constant...

we report on the synthesis, morphology, chemically and structurally of tio2-cuo-sio2 nanostructure with different precursors molar ratio and calcined temperatures. in the present work, ternary reactive powders in the tio2-cuo-sio2 systems have been obtained using the sol-gel method, by the simultaneous gelation of all cations. the compounds and other elements change in special chemical and phys...

Voltage sensor domains (VSDs) are membrane-bound protein modules that confer voltage sensitivity to membrane proteins. VSDs sense changes in the transmembrane voltage and convert the electrical signal into a conformational change called activation. Activation involves a reorganization of the membrane protein charges that is detected experimentally as transient currents. These so-called gating c...

Two different possible mechanisms of water gas shift reaction including formate and redox mechanisms on the Ag5 cluster were investigated using DFT computations. All the elementary steps involved in both mechanisms were considered. It was observed that dissociation of H2Oads and OHads, as well as formation of CO2(ads), required activation e...

Reaction rate data for lactic dehydrogenase / pyruvate, lactic dehydrogenase / lactate and malic dehydrogenase / malate enzyme reactions were analyzed to obtain activation free energy changes of –329, -195 and –221 cal/mole, respectively, for rate increases associated with time-specific irradiation of the crystalline substrates prior to dissolution and incorporation in the reaction solutions. T...