The structures, interaction energies, vibrational analysis, and electronic properties for different urea-hydrogen peroxide (UHP) 1:1 complexes have been studied. Density functional theory (DFT) using the B3LYP hybrid exchange-correlation functional was employed to characterize five new cyclic structures in addition to the experimental one. The basis sets used were Dunning’s correlation consiste...

صخلملا The aim of this study isto examine whether radiofrequency (RF) used in cellular phone communications at a specific absorption rate (SAR) less than 1.2 w/kg could increase the spontaneous rate of sister chromatid exchanges (SCE) or elicit alterations both in the cell replication index (CRI) and mitotic index (MI) in human peripheral blood lymphocytes. Whole blood samples were obtained fro...

In this article, we theoretically analyze the Diels-Alder cycloaddition between cyclopentadiene and C60 for which experimental results on energy barriers and reaction energies are known. The comparison of the results obtained with the two-layered ONIOM approach using different partitions for the high- and low-level layers with those obtained employing the B3LYP/6-31G(d) method for the entire sy...

The quantitative influence of the choice of energy evaluation method used in the geometry optimization step prior to the calculation of molecular descriptors in QSAR and QSPR models was investigated. A total of 11 energy evaluation methods on three molecular datasets (toxicological compounds, aromatic compounds and PPARgamma agonists) were studied. The methods employed were: MMFF94 s, MM3* with...

We investigated spectroscopic and dynamic fluorescence properties of the S1 <-- S0 transitions of three intramolecularly hydrogen-bonded molecules, 1,8-dihydroxyanthraquinone (1,8-DHAQ), 1-aminoanthraquinone (1-AAQ), and 9-hydroxyphenalenone (9-HPA), by determining their fluorescence excitation spectra and state-selective fluorescence lifetimes under supersonic jet conditions. Moreover, ab init...

* لوئسم هدنسيون : فيرـش نابايخ ،ناهفصا يوـك ،يـفقاو نب ،يناطلس نسحم ديهش حرف تسب كلاپ ،شخب 10 / 8 نفلت : 3168058 0913 email: [email protected] فده و هنيمز : ميزنآ نيرتمهم زا زانژيسكا ولكيس ميزنآ نيدنلاگاتسورپ زتنس ريسم ياه ا شياديپ و اه ندب رد باهتل تسا ناسنا . هزات رد رثا تاقيقحت نيرت ت رخ ي زانژيسكا ولكيس ميزنا زا يب 2 لولس رب هدش هديد ناسنا زغم يبصع ياه ب تسا ه يروط...

مداخل يعسوت رامعم ميمصت " ةجاحلا بسح ةددعتم طئاسو " ABSTRACT in this paper we develop a Vhdlbased scalable architecture of a multimedia on demand server model. Te three server subsystems are:the control subsystem, the communication subsystem and the storage subsystem are modeled. The communication subsystem is designed as an interconnection network with meshed-pipe structure and delivers packe...

1 يوجشناد سانشراک ی ،هیذغت مولع دشرا ،نارهت یکشزپ مولع هاگشناد ،یسانش میژر و هیذغت هدکشناد ناریا 2 لوئسم هدنسیون : هورگ رایداتسا هیذغت هعماج ،ناریا ،نارهت یکشزپ مولع هاگشناد ،یسانش میژر و هیذغت هدکشناد ، یکینورتکلا تسپ : [email protected] 3 داتسا هورگ هیذغت هعماج هدکشناد، هیذغت میژرو هاگشناد،ینامرد مولع یکشزپ ،نارهت ناریا 4 يارتکد تملاس تاقیقحت یلم وتیتسنا ،ناهفصا یتشادهب ت...

Electron densities at nuclei are difficult to calculate accurately with all-Gaussian basis sets because they lack an electron-nuclear cusp. The newly developed mixed ramp-Gaussian basis sets, such as R-31G, possess electron-nuclear cusps due to the presence of ramp functions in the basis. The R-31G basis set is a general-purpose mixed ramp-Gaussian basis set modeled on the 6-31G basis set. The ...