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Furthermore, the kinetic and thermodynamic parameters for the different decomposition steps were calculated using the Coats-Redfern and Horowitz-Metzger methods.
The theoretical evolution of the surface coverages of the adsorbed reaction intermediates and the partial currents related to each elementary steps were calculated vs. the potential.
To investigate kinetics, a mechanistic pathway scheme with all established intermediates was constructed, whereas physical/chemical adsorption/desorption energies, geometries, barriers and rates for adsorbate elementary steps were calculated using plane-wave DFT.
In both cases the concept values for 20,000 "time" steps were calculated for each set.
Afterward, differences in the mean absolute residuals between adjacent steps were calculated.
At each time step, glucose prediction for the next 36 steps and the insulin infusion rates for the next 6 time steps were calculated.
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The activation energies for various elementary steps are calculated using the unity bond index-quadratic exponential potential (UBI-QEP) method.
The above steps are calculated for N/2 bins since the other half is the conjugate mirror of it.
The free energies of the proton coupled electron transfer (PCET) steps are calculated and from these the OER overpotential is calculated as the characteristic parameter for the electrochemical activity.
Slow wave activity (SWA, NREM sleep frequency bands: 0.5 15 Hz; SWA frequency bands: 0.5 4 Hz in 0.5 Hz steps) was calculated from the total amount of NREM sleep across the 23-hour recording time in one hour means.
Mean time score and mean number of steps is calculated.
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