نتایج جستجو برای: nbo and nlo analysis
تعداد نتایج: 17270591 فیلتر نتایج به سال:
this study was conducted to investigate the impact of podcasts as a learning and teaching tool on iranian efl learners’ motivation for listening as well as on their listening comprehension ability. the study also investigated the learners’ perception towards listening to podcasts and examined whether the learners were likely to accept podcasts. out of fifty-five intermediate learners studying e...
The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2(p-nitrobenzyl)benzoxazole have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of the normal modes of vibrations are done using GAR2PED program. The optimized geometrical parameters are in agreement with that of similar deriva...
sange siyah dam is located two kilometers down the kabod khani village. the environ of ghorrve city in kurdestan province. this is an clay core dam. in this dam instrumentation is performed in three section and consist of electrical piezometers, total pressure cells, settlement cells and so on. the main objective of instrumentation is to control the behavior of dam body and foundation, end else...
INTRODUCTION Ischemic stroke is a global burden that contributes to the disability and mortality of millions of patients. This study aimed to evaluate the efficacy of combined MB (methylene blue) and NBO (normobaric hyperoxia) therapy in experimental ischemic stroke. METHODS Rats with transient (60 min) MCAO (middle cerebral artery occlusion) were treated with: (1) air + vehicle (N = 8), (2) ...
this thesis is a study on insurance fraud in iran automobile insurance industry and explores the usage of expert linkage between un-supervised clustering and analytical hierarchy process(ahp), and renders the findings from applying these algorithms for automobile insurance claim fraud detection. the expert linkage determination objective function plan provides us with a way to determine whi...
in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...
We have evaluated the NMR shielding tensors for A:T,G:C,A:U in Watson-crick, and U-quartet. We have computed NMR shielding tensors at B31YP level by using 6-31G(d) basis set. We have compute anisotropy and asymmetry in A:T,G:C,A:U and U-quartet. The NMR shielding tensors were calculated using the GIAO method. The natural bonding orbital analysis (NBO) were performed. NBO calculation have been ...
First principles electronic structure calculations are typically performed in terms of molecular orbitals (or bands), providing a straightforward theoretical avenue for approximations of increasing sophistication, but do not usually provide any qualitative chemical information about the system. We can derive such information via post-processing using natural bond orbital (NBO) analysis, which p...
the current thesis is composed in five chapters in the following fashion: chapter two encompasses the applied framework of the project in details; the methodology of carl gustav jung to explain the process of individuation, the major archetypes and their attributes and his techniques to assess the mind’s strata are all explained. moreover, the austrian psychoanalysts, heinz kohut’s models of a...
Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...
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