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triple ζ polarized basis set with, a fine mesh for numerical integration, a spin-restricted formalism and full geometry optimization with tight convergence criteria, was used for minimum energy and transition state (TS) searches. Approximate structures of

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) was calculated by the numerical integration of the DSC curve under the anomaly peak after a linear background arbitrary subtraction. The entropy change (Δ S ) was calculated using the formula Δ S = Δ H / T c . The powdered sample was placed in an

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. The resulting curve after background correction describes the processes occurring in this region, as shown in Fig. 5 for a heating rate of 10 °C min −1 . The normalised extent of conversion (α) was then found by numerical integration of the

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Isoconversional analysis of solid state transformations

A critical review. Part I. Single step transformations with constant activation energy

Journal of Thermal Analysis and Calorimetry
Authors: J. Farjas and P. Roura

for the calculation of the evolution of the transformed fraction for single-step transformations that is significantly more straightforward and accurate than the numerical integration of Eq. 3 . Applying isoconversional methods to continuous

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is tolerant of rapid changes or even scarcity in the experimental data without having to resort to the very short time stepping required in a numerical integration of Eq. 18 . Indeed, the availability of the highly precise approximation given by Eq

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numerical integration with respect to a dimensionless activation energy variable [ 43 ]. The model-free method Measuring the evolution of overall physical properties of a system, by thermal methods of analysis, provides

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values on the Akaike information criteria (AIC) and the Bayesian information criteria (BIC), under maximum likelihood estimation with numerical integration. The reliability of each MOGQ factor was then computed. With a bi-factor model, we used

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