نتایج جستجو برای: and 29si chemical shift
تعداد نتایج: 16882937 فیلتر نتایج به سال:
The main goal of this study is to understand, at the atomic level, chemical interactions occurring between an active phase, a FAU zeolite in case, and its binder during catalyst forming. This unit operation critical step scale up commercialization but has not received attention it deserves from academia. Herein, we present level insight into solid-state chemistry taking place extrusion process ...
the dopamine has been studied theoretically at the b3lyp/6-31g* level were performed in gasphase. we calculated physical parameters like atomic charges, energy (=>), asymmetry parameter(?), chemical shift @iso, dipole moment and isotropic nmr determinant and in this work we usedgaussian 03 at nmr and calculation by using b3lyp methods with 6-31g* basis set.
fluorescence chemical sensors for the highly sensitive and selective determination of pb2+ , hg2+, co2+ and fe3+ ions in aqueous solutions are described. the ion sensing system was prepared by incorporating lipophilic ligand (l) as a neutral ion-selective fluoroionophore in the plasticized pvc membrane containing sodium tetraphenylborate or potasium tetrakis (p-chlorophenyl) borate as a liphoph...
امروزه ، استراتژی ها و روشهای مختلفی توسط مترجمان در زمینه ترجمه متون به کار گرفته می شود. یکی از این روشهای رایج، استفاده از شیفت ها است. مطالعه ی پیش رو کاربرد استراتژی شیفت ها در ترجمه بروشورهای تبلیغاتی مربوط به محصولات مراقبت شخصی از زبان انگلیسی به فارسی را بر اساس مدل کتفورد (1965) مورد بررسی قرار داده است. هدف این مطالعه بررسی میزان استفاده از این استراتژی از طریق مقایسه متون زبان مبدا ...
A new method for refinement of 3D molecular structures by geometry optimization is presented. Prerequisites are a force field and a very fast procedure for the calculation of chemical shifts in every step of optimization. To the energy, provided by the force field (COSMOS force field), a pseudoenergy, depending on the difference between experimental and calculated chemical shifts, is added. In ...
Silicon microchips have continued to grow progressively smallerto meet the demands of a competitive market. The next step indevelopment will send the chips from micro-order to nano-order,giving rise to new and challenging complications. Here, twomethods are explored to develop such technology. The firstinvolves molecular beam epitaxial (MBE) growth of isotopicallycon...
using the computational methods, the interaction effect of glutamine amino acid on graphene was investigated. for this purpose, the density functional theory) dft (in the ground state of 6-31g was used, and the interaction effects of glutamine on graphene was investigated through attachment to two different base positions. different parameters such as energy levels, the amount of chemical shif...
In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...
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