The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.
A nano-sensor for nitrotyrosine (NT) molecule was found by studying the interactions of NT molecule with new B24N24 nanocages. It was calculated using density functionals in this case. The predicted adsorption mechanisms included physical and chemical adsorption with the adsorption energy of −2.76 to −4.60 and −11.28 to −15.65 kcal mol−1, respectively. The findings show that an NT molecule greatly increases the electrical conductivity of a nanocage by creating electronic noise. Moreover, NT adsorption in the most stable complexes significantly affects the Fermi level and the work function. This means the B24N24 nanocage can detect NT as a Φ–type sensor. The recovery time was determined to be 0.3 s. The sensitivity of pure BN na
... Show MoreIn this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation
... Show MoreFree-electron lasers (FELs) are disruptive light sources that offer ultrashort pulses, wide spectral tunability, and superior coherence, making them promising candidates for next-generation photonic technologies. However, conventional FEL facilities are large-scale and complex, limiting their integration into communication systems. This study investigates the potential of compact FELs as scalable and versatile light sources for beyond-6G and quantum communication infrastructures. A theoretical framework was established to model resonance conditions, gain dynamics, coherence properties, pulse-duration-limited bit rates, and signal-to-noise ratio (SNR). These models were implemented in MATLAB simulations using parameters representativ
... Show MoreThe majority of statisticians, if not most of them, are primarily concerned with the theoretical aspects of their field of work rather than their application to the practical aspects. Its importance as well as its direct impact on the development of various sciences. Although the theoretical aspect is the first and decisive basis in determining the degree of accuracy of any research work, we always emphasize the importance of the applied aspects that are clear to everyone, as well as its direct impact on the development of different sciences. The measurements of public opinion is one of the most important aspects of the application of statistics, which has taken today, a global resonance and has become a global language that everyone can
... Show MoreMobile ad hoc network is nothing but the temporary network which is having the collection of mobile nodes. Routing and broadcasting are major operations of MANET network. The major operation in ad hoc mobile network is the broadcasting which sometime results to storm problem of the broadcast if the forwarding mechanism is not properly designated. Thus the challenges in the MANET are to reduce the broadcasting redundancy and under high transmission error rate provides high delivery ratio. Hence in our proposed research, we are introducing and investigating the new mechanism of broadcasting called Dual Covered Broadcast. This method takes the broadcast redundancy advantage order to improve packet delivery ratio especially under environments w
... Show MoreThe power of advertising is immense. Producers of commercial goods and services routinely pour vast sums into promoting their wares through the advertising media, knowing that a successful campaign can win them vital market share , and that failure to advertise effectively can have devastating results . The function of advertising is promotional ; to draw our attention. In order to achieve this function it must reach its target audience , then capture that audience with a message that is both attractive and memorable.
From a linguistic point of view, the language of advertising must be informative, instructive , distinctive and persuasive . It must employ&nb
... Show MorePDBNRSIA Asst, International Journal of Research in Social Sciences and Humanities, 2018
The topic of the research revolves around constructivist theory, which is one of the most important theories that added weight to the theoretical and epistemological field of international relations. The constructivist theory studies international relations from a completely different side of theories by focusing on the social aspects of international relations, and by looking at international relations as social constructs. Ideas, cultures, norms, standards and language play a major role in their formation. The study also examines the state of the war on terrorism as it represents one of the most international cases in which its composition and composition coincide with constructive ideas and a
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