نتایج جستجو برای: giao method

تعداد نتایج: 1630427  

E. Shirkhodaee Tari M. Monajjemi

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 the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...

Journal: :journal of physical and theoretical chemistry 0
masoome sheikhi iran, islamic azad university siyamak shahab institute of physical organic chemistry, national academy of sciences of belarus,13 surganov str, minsk 220072, belarus

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

2018
Van T. Nghiem Thanh C. Bui Patrick P. Nadol Son H. Phan Binh T. Kieu Ryan Kling Theodore M. Hammett

BACKGROUND Lack of information on the HIV epidemic among men who inject drugs (MWID) in northwestern Vietnam, a remote area, may hamper national efforts to control the disease. We examined HIV prevalence, needle-syringe sharing behaviors, and associated factors among MWID in three areas of northwestern Vietnam. METHODS We used descriptive analysis to report the characteristics, frequency of r...

پایان نامه :دانشگاه آزاد اسلامی - دانشگاه آزاد اسلامی واحد یزد - دانشکده شیمی 1392

in this study, a simple, rapid and selective method was developed for the determination of dexamethasone. the proposed method is based on inhibitory effect of dexamethasone on the oxidation of orange-g by bromate in sulfuric acid media. the reaction was followed spectrophotometrically at 478.5 nm (?max). under optimum experimental conditions, (72.6 ?mol l-1 of orange-g, 0.76 mol l-1 of h2so4, 0...

Journal: :Journal of Chemical Physics 2021

We report on a formulation and implementation of scheme to compute nuclear magnetic resonance (NMR) shieldings at second-order Møller–Plesset (MP2) perturbation theory using gauge-including atomic orbitals (GIAOs) ensure gauge-origin independence Cholesky decomposition (CD) handle unperturbed perturbed two-electron integrals. investigate the accuracy CD for derivatives integrals with respect an...

Journal: : 2023

Khuynh hướng thẩm mỹ cổ điển và khuynh thị dân là những chính chi phối đời sống văn học Việt Nam nửa đầu thế kỷ XX vì sự tồn tại của chúng phản ánh rõ tính chất giao thời - chuyển tiếp giai đoạn này. Chúng tôi đi tìm hiểu biểu hiện cụ thể nó thông qua sáng tác tiêu Hồ Biểu Chánh, Tự lực đoàn, Ngô Tất Tố, Nguyễn Tuân, Vũ Trọng Phụng…

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