نتایج جستجو برای: experimental and dft studies
تعداد نتایج: 17041922 فیلتر نتایج به سال:
Experimental studies and density functional theory (DFT) computations suggest that oxygen and proton reduction by decamethylferrocene (DMFc) in 1,2-dichloroethane involves protonated DMFc, DMFcH(+), as an active intermediate species, producing hydrogen peroxide and hydrogen in aerobic and anaerobic conditions, respectively.
hydrochlorothiazide (hct) is a diuretic agent which is shown to be effective in the treatment of hypertension. literature reports have demonstrated that urinary excretion data may be used to assess the bioavailability of various formulations containing this thiazide. also hct consumption by the athletes is one of the drugs which should be regulated by world anti-doping agency (wada), because of...
A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...
the following question poped up: is there any relationship between iranian high school efl learners reading comprehension and listening comprehension? then the following null hypothesis (ho) was developed to the test the above, mentioned question. "there is no relationship between high school efl learners reading comprehension and listening comprehension. for nearly 16 weeks, the experimental g...
Experimental Spectroscopic (FT-IR, FT-Raman, NMR) and DFT Studies of 7-methoxy-4-bromomethylcoumarin
The vibrational fundamental modes of 7-methoxy4-bromomethylcoumarin (7BMC) have been analyzed by combining FTIR, FT-Raman and quantum chemical calculations. The structural parameters of the compound are determined from the optimized geometry by B3LYP method with 6-311++G (d, p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experime...
Software Engineering studies run in classroom environments can and have made important contributions to empirical software engineering. Because the goal of such studies is to improve the state of the practice in industry, researchers must understand and account for the differences between university students and industrial professionals. One major difference identified is the amount of training...
Single-molecule magnets are perspective materials for molecular spintronic applications. Predictions of magnetic coupling in these systems have posed a long standing problem, as calculations of this kind require a balanced description of static and dynamic electron correlation. The large size of these systems limits the choice of theoretical methods used. Two methods feasible to predict the exc...
This paper proposes a System-on-a-Chip (SoC) test strategy based on a non-scan DFT method. Especially, we evaluate a basic DFT method, called NS-DFT, comparing with a full scan DFT method. The experimental results for practical circuits and benchmark circuits demonstrate the efficiency of the NS-DFT.
saluk mount is selected for devonian biostratigraphy. this area located at southwest of bojnurd. in this study three sections are selected and two sections, chahar-borj and tabar sections with a thickness of 650 m, which consist mainly of calcareous sediments was studied in detailed but third section, qelli section, with a thickness of about 450m which consist mainly of sandstone and evaporates...
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