نتایج جستجو برای: quantum theory of atoms in molecules analysis qtaim solvent effect

تعداد نتایج: 24626508  

2017
Weslley G D P Silva Carolyne B Braga Roberto Rittner

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شیراز - دانشکده علوم 1390

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...

پایان نامه :دانشگاه آزاد اسلامی - دانشگاه آزاد اسلامی واحد گرمسار - دانشکده علوم انسانی 1392

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه تحصیلات تکمیلی علوم پایه زنجان - دانشکده شیمی 1391

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه مازندران - دانشکده علوم انسانی 1390

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...

پایان نامه :دانشگاه تربیت معلم - تهران - دانشکده ادبیات و زبانهای خارجی 1390

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 study examined the effect of prior knowledge and vocabulary teaching on iranian efl learners listening comprehension. the current study has two purposes: one is to investigate the effect of background knowledge on the second language listening comprehension of iranian intermediates and the other is to determine whether second language is facilitated by the introduction of unknown vocabularies in the form of prelistening activities. to conduct the study different instruments such as listening proficiency test and four listening tests such as pre and posttests were used and various statistical processes and techniques including paired-sample t-test, and analysis of variance (anova) were used. the findings of this study supported all three hypotheses tested. differences were found between the means of preteaching vocabulary variable, the background knowledge activation variable, and mean difference between these two strategies variable. subjects scored higher when the unknown words were taught in advance. likewise, subjects scored higher when they were asked some relevant questions about the topic than on those without them. there was, in addition, a significant difference between the means of preteaching vocabulary strategy and background knowledge activation strategy. in fact, preteaching vocabulary had a better effect in enhancing the students’ listening comprehension, in comparison to background knowledge activation strategy.

پایان نامه :دانشگاه آزاد اسلامی - دانشگاه آزاد اسلامی واحد تهران مرکزی - دانشکده زبانهای خارجی 1390

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...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه علامه طباطبایی - دانشکده روانشناسی و علوم تربیتی 1388

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...

2017
Sounak Sarkar Tayur N Guru Row

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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