نتایج جستجو برای: structural and thermodynamic parameters
تعداد نتایج: 16926004 فیلتر نتایج به سال:
Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...
we have investigated the electronic structure and thermodynamic properties of supercell of the -al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...
a thermodynamic study on the interaction between zinc ion (zn2+) and human growth hormone(hgh) was studied at two temperatures of 27c and 37c in aqueous solution using an isothermal titrationcalorimetry. it was found that there is a set of three identical and non-interacting binding sites for zn2+ ions. the intrinsic dissociation equilibrium constant and the molar enthalpy of binding are 1.54...
rivers and runoff have always been of interest to human beings. in order to make use of the proper water resources, human societies, industrial and agricultural centers, etc. have usually been established near rivers. as the time goes on, these societies developed, and therefore water resources were extracted more and more. consequently, conditions of water quality of the rivers experienced rap...
all analytical methods are generally based on the measurement of a parameter or parameters which are somehow related to the concentration of the species.an ideal analytical method is one in which the concentration of a species can be measured to a high degree precision and accuracy and with a high sensitivity. unfortunately finding such a method is very difficult or sometimes even impossible.in...
We have investigated the electronic structure and thermodynamic properties of supercell of the -Al2O3 by first-principles calculation in framework of density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) with generalized gradient approximation (GGA) and by quasi-harmonic Debye model. Our calculated value for direct band gap of α-Al2O3 is 7.2 eV which i...
abstract: country’s fiber optic network, as one of the most important communication infrastructures, is of high importance; therefore, ensuring security of the network and its data is essential. no remarkable research has been done on assessing security of the country’s fiber optic network. besides, according to an official statistics released by ertebatat zirsakht company, unwanted disconnec...
in order to shed more light on the effect of peripheral groups of porphyrin core intophysicochemical properties and dna binding behavior of porphyrins, we have chosen toinvestigate solution properties and calf thymus dna binding behavior of meso-tetrakis (4-nbenzyl-pyridyl) porphyrin (tbzpyp) and its mn (iii), co (iii), ni (ii) and cu (ii) complexesderivatives have been studied in thermodynamic...
the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...
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