نتایج جستجو برای: quantum theory of atoms in molecules analysis qtaim solvent effect
تعداد نتایج: 24626508 فیلتر نتایج به سال:
The understanding of the conformational behavior of amino acids and their derivatives is a challenging task. Here, the conformational analysis of esterified and N-acetylated derivatives of L-methionine and L-cysteine using a combination of 1H NMR and electronic structure calculations is reported. The geometries and energies of the most stable conformers in isolated phase and taking into account...
The main purpose of this research is to investigate computationally the tautomeric reaction pathway of 5-methyl-3-methylthio-1,2,4-triazole from the thermodynamical and mechanistical viewpoints. In this respect, density functional theory (DFT) in conjunction with the quantum theory of atoms in molecule (QTAIM) has been employed to model the energetic and electronic features of tautomeric mechan...
a novel silver (ag) nanocomposite electrode was proposed that fabricated from metal nanostructures and ionic liquids. the combined application of unique properties of nanomaterials and ionic liquids in the design of this ag nanocomposite results in electrodes with interesting advantages compared to the conventional metal disk electrode. in the first part of this thesis, the elecrocatalytic eff...
the purpose of this study was to investigate the effect of task repetition on accuracy of iranian efl learners ’speaking ability. in order to achieve this purpose, a null hypothesis was developed: there is no statistically significant difference between accuracy speaking ability in iranian efl learners by use of task repetition. ; of course i should mention that, beside this null hypothesis, an...
in this thesis a calibration transfer method is used to achieve bilinearity for augmented first order kinetic data. first, the proposed method is investigated using simulated data and next the concept is applied to experimental data. the experimental data consists of spectroscopic monitoring of the first order degradation reaction of carbaryl. this component is used for control of pests in frui...
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...
a frame semantic approach to the study of translating cultural scripts in salingers franny and zooey
the frame semantic theory is a nascent approach in the area of translation studies which goes beyond the linguistic barriers and helps us to incorporate cognitive and cultural factors to the study of translation. based on rojos analytical model (2002b), which centered in the frames or knowledge structures activated in the text, the present research explores the various translation problems that...
this thesis attempts to investigate the effects of prelistening activities on enhancing iranian efl learners` listening comprehension. the present study investigated ways in which learners` background knowledge could be activated in order to enhance their l2 listening comprehension by limiting the number of possible text interpretations prior to listening. the experiments conducted in this stud...
the aim of this study is investigating the effect of teaching “metacognitive strategies” on the way which scientific information retrieval workes by the using of google scholar searching machine on the students of ms in the psycology & education faculty of allameh tabatabayi university in 2007-2008 academic year. the statistical community was the students of ms in psychology & education facult...
Octachloronaphthalene (OCN), a serious environmental pollutant, has been investigated by charge density analysis to unravel several unexplored factors responsible for steric overcrowding. The topological features of the enigmatic peri interactions contributing to steric overcrowding are qualified and quantified from experimental and theoretical charge-density studies. A new facet in the fundame...
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