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Recent QM calculations associate the proximal water configuration with the reduced, protonated TyrD-OH and the distal water configuration as the most stable for the oxidized, deprotonated TyrD-O.
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In stress calculations associated with ordinary timber design, these matters are often not dealt with properly.
Frontier molecular orbital calculations associated with the electron density plots clearly identify the changes on the density on excitation.
Currently, there are technological capabilities to take into account many factors in the estimating of the large amount of calculations associated with the existing of factors and constraints.
This chapter also presents the calculations associated with the water and the CO2 concentrations in the flue gases, indicating the energy determining steps of the CO2 capture process.
The efficiency prediction code includes the mean-line calculations associated with an optimizer which is based on the multi-objective genetic algorithm embedded in MATLAB.
Calculations associated with the technique of amalgam polarography have demonstrated that there is an urgent need for accurate diffusion coefficient for metals diffusing in mercury.
Tensions between calculations associated with technological, organisational and environmental entities framed considerations about the value of innovation to the firm strategically differently.
It is shown that there is no algorithm implementing a single method which can be used in calculations associated with the theory of elastic scattering of electrons.
The method is readily implemented in a design-office setting and requires data from only a first-order analysis of the structure, thereby avoiding the specialized second-order calculations associated with other approaches to the treatment of stability in design.
Using the first principles calculations associated with nonequilibrium Greenʼs function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects.
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