abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...

one of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. to demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (cnts) with biomolecules is a subject of many investigations. cnts is a synthetic compound with extraordinary mechanical, thermal, el...

in this thesis, we consider a mathematical model of cancer with completely unknown parameters. we study the stability of critical points which are biologically admissible. then we consider a control on the system and introduce situations at which solutions are attracted to critical points and so the cancer disease has auto healing. the lyapunov stability method is used for estimating the un...

nowadays in trade and economic issues, prediction is proposed as the most important branch of science. existence of effective variables, caused various sectors of the economic and business executives to prefer having mechanisms which can be used in their decisions. in recent years, several advances have led to various challenges in the science of forecasting. economical managers in various fi...

abstract amino acids are building blocks of proteins, and play a vital role in living beings existence and their functionality. the interaction of these compounds with metal ions is of great importance to biochemists, and chemists, because their functions can be utilized as a model in understanding enzymes mechanism for transport of metal ions to tissues. among twenty essential amino acids w...

among the low–dimensional allotropes of carbon, nanotubes and graphene have attracted very much attention from nano–science and nanotechnology specialists. they have been proposed as building blocks in nanometer device engineering. however, these structures are not defect–free. in this thesis, we focused on defective carbon nanotubes and graphene, and studied the effect of couple of very common...

abstract the following study, in the first place, attempted to examine the effect of less experienced teachers participation in experienced teachers classes on their own skills and teaching methodology, in the second place, attempted to find out the role of teachers training in students achievements. for this purpose, 21 efl teachers were selected according to available sampling in kish l...

abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...

a semi-empirical mathematical model for predicting physical part of ignition delay period in the combustion of direct - injection diesel engines with swirl is developed . this model based on a single droplet evaporation model . the governing equations , namely , equations of droplet motion , heat and mass transfer were solved simultaneously using a rung-kutta step by step unmerical method . the...

implicit and unobserved errors and vulnerabilities issues usually arise in cryptographic protocols and especially in authentication protocols. this may enable an attacker to make serious damages to the desired system, such as having the access to or changing secret documents, interfering in bank transactions, having access to users’ accounts, or may be having the control all over the syste...