نتایج جستجو برای: participation of atomic orbital
تعداد نتایج: 21188500 فیلتر نتایج به سال:
Electronic Structure Investigation of Octahedral Complex and Nano ring by NBO Analysis: An EPR Study
To calculation non-bonded interaction of the [CoCl6]3- complex embedded in nano ring, we focus on the single wall boron-nitride B18N18 nano ring. Thus, the geometry of B18N18 nano ring has been optimized by B3LYP method with EPR-II (Electron paramagnetic resonance) basis set and geometry of the [CoCl6]3- complex has been optimized at B3LYP method with Aldrich’s VTZ basis set and Stuttgart RSC 1...
dendrimer synthesis strategies now provide virtual control of macromolecular nanostructures as a function of size and surface/interior functionality. these strategies involve the covalent assembly of hierarchical components reactive monomers , branch cells or dendron’s around atomic or molecular cores according to divergent/convergent dendrite branching principles.combinon of two or more dendri...
nowadays,tourism industry considered as one of the main sources of income of a country.unfortunately and despite of owning plenty of cultural historical and natural attractions, iran has not reached to a proper position in this field. besides, the historical cities of a country are considered as the income resource and national wealth of it. qazvin with a rich cultural precedent, have suitable ...
the interaction of magnesium hydrate at the phosphate oxygen atom of the pyrimidine nucleotides (cmp,ump,dtmp) were studied at the hartree-fock level theory. we used lanl2dz basis set for mg and 6-31g* basis set for atoms.the basis set superposition error (bsse) begins to converge for used method/basis set. the gauge-invariant atomic orbital (giao) method and the continuous-set-of-gauge-transfo...
The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...
abstract the problems caused by the traditional system of criminal justice (which are based on remuneration and rehabilitation) such as, lack of attention to victim’s rights and position and society, underlie the emergence of restorative justice which had the victim-centered perspective, with respect to the role of the offender and participation of civil society. meanwhile, criminal mediation ...
The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...
the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...
این پایان نامه براساس مقاله نقاط حدی مداری و ابردوری بودن عملگرها روی فضا های تابع های تحلیلی از چان و سسلینو نوشته شده است. k.c. chan and i. seceleanu, orbital limit points and hypercyclicity of operators on analytic function spaces. در این پایان نامه نشان می دهیم الحاقی یک عملگر ضربی روی فضای برگمن با داشتن یک مدار با نقطه حدی غیر صفر ابردوری است. در حالی که این نتیجه برای عملگرهای ترکیبی...
Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...
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