نتایج جستجو برای: giao method
تعداد نتایج: 1630427 فیلتر نتایج به سال:
Mục tiêu: Phân tích nhu cầu chăm sóc giảm nhẹ của bệnh nhi ung thư đang điều trị tại viện K cơ sở Tân Triều năm 2022. Đối tượng và phương pháp nghiên cứu: mô tả cắt ngang được thực hiện trên 203 cha mẹ để đánh giá cho con họ với bộ câu hỏi phát vấn theo 3 cấp độ 34 tiểu mục nằm trong 5 nội dung nhẹ: Nhu hỗ trợ thể chất; Tâm lý, tinh thần; Giao tiếp, quan hệ; Tài chính, phúc lợi xã hội; Thông ti...
Hartree-Fock (HF) and Density Functional Theory (DFT) methods employed to study the effect of conformational change on the 13C chemical shifts of 6-mono axial and equatorial substituted and 6,7-di axial-axial, equatorial-equatorial and axial-equatorial substitutedderivatives of 5,6,7,8-tetrahydrodibenzo[a,c]cyclo-octene. The geometry of the conformers have been optimized...
α-amylase has been studied extensively from various sides. this enzyme is used in many industries .many applications of this enzyme have encouraged us for greater attempts on the study of α-amylase and to search for more effective processes. in this investigation, the structure of nanotube - catalytic site of bacillus subtilis α- amylase was optimized by hyperchem 7.0 and then it was investigat...
in this research, the magnetite nanoparticles (fe304) were prepared by coprecipitation of fe- andginger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. ginger contains essential oils including gingerol and zingiberene. it also containspungent principles such as zingerone, and shogaol. in the paper six theoretical methods were used toc...
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,...
Reexamination of the co-pyrolysis reactions B2Cl4 with C2Cl4 at 350 °C and B2Br4 CBr4 300 in vacuo confirmed carboranes C2B5Cl7 (1), C2B7Cl9 (2), C2B5Br7 (3) as low-yield products. While 1 only could be concentrated by repeated vacuum fractionation, 2 3 now isolated from conglomerate mixtures for a full spectroscopic characterization compounds were verified their geometries detailed DFT computa...
abstract part one: the electrode oxidation potentials of a series of eighteen n-hydroxy compounds in aqueous solution were calculated based on a proper thermodynamic cycle. the dft method at the level of b3lyp-6-31g(d,p) was used to calculate the gas-phase free energy differences ,and the polarizable continuum model (pcm) was applied to describe the solvent and its interaction with n-hydroxy ...
inib-the main external virulence factor of the bacterium listeria monueytogenes- contains seven parallelb-strands at its concave face with a patches of five exposed aromatic amino acids as a hot spot for host receptor(met) binding. for better understanding of energetic and physicochemical pmpendes, (u)folding transition,binding affinity and makmetic shielding censors of jab-crp-ii-sheet ab hull...
In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...
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