نتایج جستجو برای: quantum theory of atoms in molecules qtaim
تعداد نتایج: 24511444 فیلتر نتایج به سال:
iv abstract this study examined the linguistic behaviors of two iranian efl teachers each of them teaching learners of two similar proficiency levels, a beginner level and an intermediate level, to investigate the relationship between the learners proficiency levels and the amounts and purposes for l1 use by the two teachers. the study was carried out to investigate whether there were differe...
to determine the non-bonded interaction energies between naphthalene and b12n12 nano ring in different orientations and distances, geometry of molecules with b3lyp method and 6-31g* basis set optimized. also reactivity and stability of naphthalene alone and in the presence b12n12 nano ring checked. then calculated the nbo, nmr, freq, nics and muliken charge of naphthalene atoms alone and in the...
since its introduction in 1959, translation quality assessment (tqa) has been among the most addressed research topics in translation studies. during recent years, there has been a crucial increase on the study of tqa. various methods have come on scene. although these methods are based on scientific theories, most of them have remained at the level of theory. juliane house’s model is among tho...
bekenstein and hawking by introducing temperature and every black hole has entropy and using the first law of thermodynamic for black holes showed that this entropy changes with the event horizon surface. bekenstein and hawking entropy equation is valid for the black holes obeying einstein general relativity theory. however, from one side einstein relativity in some cases fails to explain expe...
previous studies have aimed at testing a hypothesis but the present study is data-first research in which researcher tries to form a theory from data rather than the use of data to test a hypothesis. this study aims at exploring teachers perceptions of the strengths and weaknesses of the current syllabus for college preparatory course. eight experienced teachers were selected to collect data du...
dynamic assessment according to vygotskys sociocultural theory, states that instruction and assessment are interrelated. using static forms of assessment with second and foreign language students could do more harm than good. many teachers neglect to take account of the complexity involved in learning a second or foreign language and often wonder why learning of a language take so long. thi...
This study concerns about quantum chemical modeling behavior of 02 on Cr (100)surface by using density functional theory (DFT) by LANL2DZ and 6 — 31G* basissets, we presented the results of our first principles electronic structure calculationson the 02 molecules and their interface with Cr (100) surface. The chromium metalhas the body-centered cubic structure, and chromium cluster has five Cr ...
In this work, we describe the successful preparation of a series cocrystals modified nucleobase 1-ethyluracil with different coformers in 1:1 or 2:1 (nucleobase:coformer) ratio including urea (URE) some compounds containing carboxylic and hydroxyl groups such as l-malic acid (MAL), l-tartaric (TAR), 2-hydroxybenzoic (SAL), 4-hydroxybenzoic (4HB), 2,4-dihydroxybenzoic (DHB). The influence substi...
Interaction of pure and Vn-doped (8, 0), (12, 0) and (16, 0) boron nitride nanotubes with CO molecules was studied using B3LYP/6-311++G(d) theoretical level. Substituting V instead of B atoms, increased the reactivity of nanotube. From the results, the complex stability depends on the direction and the number of the CO molecules interacted with the nanotube. In this work, the quantum...
in this thesis, using concepts of wavelets theory some methods of the solving optimal control problems (ocps). governed by time-delay systems is investigated. this thesis contains two parts. first, the method of obtaining of the ocps in time delay systems by linear legendre multiwavelets is presented. the main advantage of the meth...
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