نتایج جستجو برای: quantum theory of atoms in molecules analysis qtaim solvent effect
تعداد نتایج: 24626508 فیلتر نتایج به سال:
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...
An atom trapped in a crystal vacancy, metal cage, or fullerene might have many immediate neighbors. Then, the familiar concept of valency even coordination number seems inadequate to describe environment that atom. This difficulty terminology is illustrated here by four systems: H atoms tetragonal-pyramidal rhodium cages, an octahedral cobalt MgO hole, and C20 fullerenes. Density functional the...
Получено распределение электронной плотности трех транс- и цис- изомеров метилового красного с помощью квантово-химических расчётов (DFT) функционалом B3LYP. Изучены внутримолекулярные слабые взаимодействия в рамках «квантовой теории атомов молекулах» (QTAIM). The electron density distribution of three trans- and cis -forms methyl red is obtained by the B3LYP approximation. comparison intramole...
this study investigated (a) the learners’ existing reading strategy repertoire, (b) the effect of instruction in reading strategies on learners’ strategic performance, and (c) the effect of explicit instruction in top-down reading strategies on reading comprehension ability of intermediate learners. the study was conducted with 40 intermediate efl learners in two groups of experimental and cont...
In this work, we have studied the microsolvation of phenol in water. We started by identifying initial configurations phenol-water clusters using classical molecular dynamics. The are optimised at ωB97XD/aug-cc-pVDZ level theory. To understand interaction between and solvating water molecules, performed a quantum theory atoms molecules (QTAIM) analysis. results show that structures similar to t...
asymmetric polyethersulfone (pes) microfiltration flat sheet membranes were composed by the phase inversion method (pim) and were used as supports. composite membranes were fabricated by coating silicone rubber as selective layer. effect of different concentrations of pes and pdms and different solvent such as nmp, dmf and dms effects as pes solvents and support thickness and different coagulat...
this ethnographic case study research was carried out in a private school setting in the context of iran. the research tried to explore the analysis and identity construction of a group of learners and teachers along with the content analysis of books on the basis of four types of commodified, political, national and narrative identities. how english language learners and teachers in an informa...
The ketoenamine-enolimine tautometic equilibrium has been studied by the analysis of aromaticity and electron-topological parameters. The influence of substituents on the energy of the transition state and of the tautomeric forms has been investigated for different positions of chelate chain. The quantum theory of atoms in molecules method (QTAIM) has been applied to study changes in the electr...
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
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...
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