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.

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 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.