نتایج جستجو برای: basis set
تعداد نتایج: 1000945 فیلتر نتایج به سال:
. ترکیبات سنتزشده با استفاده از تکنیـک های طیف سنجـیir ، 13c nmr، 1h،31p ، 119snو بلورنگاری با پرتو x مورد شناسایی قرار گرفتند. محاسبات nbo با روش dft(b3lyp) با استفاده از 6-31+g* basis set انجام شد. در نهایت اثر ضدمیکروبی برخی از ترکیبات سنتز شده علیه 2 نوع باکتری گرم مثبت استافیلوکوکوس اورئوس و باسیلوس سابتیلوس و 2 نوع باکتری گرم منفی اشریشیاکولی (ا.کولی) و هلیکوباکترپیلوری با استفاده از روش ...
tacrine (9-amino-1,2,3,4-tetrahydroacridine) as a reversible inhibitor of acetylcholinesterase (ache),was the first drug for the symptomatic treatment of alzheimer’s disease (ad). nmr structuredetermination still presents some considerable challenges: the method is limited to systems ofrelatively small molecular mass, data collection times are long, data analysis remains a lengthyprocedure, and...
the concepts of similarity and dissimilarity have been the interest of many researchers. basically, in the studies the similarity between two objects or phenomena, has been discussed. in this thesis, we consider the case when the resemblance or similarity among three objects or phenomena of a set, 3-similarity in our terminology, is desired. later we will extend our definitions and propos...
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
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...
We show that the universal Gröbner basis and the Graver basis of a binomial edge ideal coincide. We provide a description for this basis set in terms of certain paths in the underlying graph. We conjecture a similar result for a parity binomial edge ideal and prove this conjecture for the case when the underlying graph is the complete graph.
This paper proves the convergence of applying the radial basis functions as a global spatial approximation method for solving the option pricing models. The computational advantage of this method is illustrated by giving numerical examples on solving both the European and American options pricing models whereas the latter is a free boundary value problem.
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