نتایج جستجو برای: natural bond orbital population analysis
تعداد نتایج: 3797575 فیلتر نتایج به سال:
A crystal structure of a carbamate of 2-amino-2-methyl-1-propanol (AMP-carbamate) has been elucidated and its structural and electronic properties investigated by density functional theory calculations and natural bond orbital analyses.
Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of ...
Optimal geometries, charge distributions, bond analysis, changes of Gibbs free energy, entropies and enthalpies of hydration, and hydrolysis reactions for mononuclear species of Zn(2+) including hydrated and hydrolysis complexes were investigated using quantum chemical calculations in the gas phase. Optimized geometrical structures showed that the stable hydrated and hydrolysis zinc species wit...
The aims of this project are to investigate the effects of Isoniazid drug adsorption on the geometrical and electrical structure of pristine and Ni-doped Gallium nitride nanotube (GaNNTs). For this purpose, 24 different configuration models are considered for adsorbing Isoniazid on the surface of nanotube and then all considered structures are optimized by using density function theory (DFT) ...
چکیده کنه تارتن دو لکه ای tetranychus urticae koch یکی از چندخوارترین آفات شناخته شده محصولات کشاورزی دنیا به حساب می آید. در این بررسی جمعیت تخم و مراحل فعال این کنه در شرایط آلودگی طبیعی و مصنوعی در برگ های 8 رقم لوبیا در سال 1392 در گلخانه و مزرعه تحقیقاتی دانشکده کشاورزی دانشگاه ارومیه موردمطالعه قرار گرفت. آزمایش به صورت طرح کاملاً تصادفی برای شرایط مزرعه در10 تکرار و برای شرایط گلخانه ای...
Using the evolutionary algorithm USPEX and DFT+U calculations, we predicted a high-symmetry geometric structure of the bare Ti8 O12 cluster composed of 8 Ti atoms forming a cube, in which O atoms are at midpoints of all of its edges, in excellent agreement with experimental results. Using natural bond orbital analysis, adaptive natural density partitioning algorithm, electron localization funct...
determination of uranium in natural water and complex solutions using ion exchange chromatography: a combined procedure using ion exchange chromatography and uv-vis spectrophotometry techniques has been developed to measure uranum in natural water and complex solutions. after conditicing , one hundred milli liters of sample solutions have been passed through an ion exchange column,pachked with ...
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