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In accordance with an analysis of the frontier orbital theory, the order of ease of dechlorination with Pd-Fe/G catalyst is 2-chlorophenol > 3-chlorophenol > 4-chlorophenol.
The analysis of the frontier orbitals shows that the LUMOs of the complexes mainly reside on the CNT, while the HOMOs spread over both components of each complex.
The analysis of the frontier molecular orbitals, electrostatic potential surfaces, and conformational behavior of the sugar indicates that its neutral form possesses the necessary characteristics for binding.
An analysis of the frontier orbitals indicates that the growth of the nanotube is likely to start at one side only.
By applying the Fukui function, HSAB theory and analysis of the frontier molecular orbital, it was possible to explain the way in which glycerol interacts with AlPc and MgPc.
Analysis of the frontier zone where a dominant classification system struggles to maintain order reveals the ways in which medical nosologies, through their application in the process of diagnosis, attempt to promote and maintain a certain medical reality.
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Moreover, a sensitivity analysis of the Pareto frontier to fuel unit cost and effective interest rate has been performed to investigate the variation of objective functions with economic parameters.
Analysis of the Pareto optimal frontier results in several distinct groups of configuration based on the selected district conversion technologies and their capacities.
It is shown, moreover, that the quantum-chemically calculated trends in MICT and TICT energies in the families of related compounds can be qualitatively judged from simple MO considerations including the analysis of frontier MO energies and shapes for the isolated molecular subunits.
For estimation purposes, we opted in favor of the frontier analysis techniques used in economic modeling.
This measurement is carried out by applying techniques for the analysis of production frontiers; they are distinguished into non-parametric methodologies, mostly the DEA, and parametric ones, typically the stochastic frontier analysis (SFA).
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