Authors:Johannes J. C. Erasmus, Marrigje M. Conradie, and Jeanet Conradie
triple ζ polarized basis set with, a fine mesh for numericalintegration, 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
Authors:Edward Mikuli, Marta Liszka-Skoczylas, Joanna Hetmańczyk, and Janusz Szklarzewicz
) was calculated by the numericalintegration 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
. 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 numericalintegration of the
for the calculation of the evolution of the transformed fraction for single-step transformations that is significantly more straightforward and accurate than the numericalintegration of Eq. 3 .
Applying isoconversional methods to continuous
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 numericalintegration of Eq. 18 . Indeed, the availability of the highly precise approximation given by Eq
Authors:K. Muraleedharan, M. P. Kannan, and Devi T. Ganga
numericalintegration 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
Authors:Anise M. S. Wu, Mark H. C. Lai, Shu Yu, Joseph T. F. Lau, and Man-wai Lei
values on the Akaike information criteria (AIC) and the Bayesian information criteria (BIC), under maximum likelihood estimation with numericalintegration.
The reliability of each MOGQ factor was then computed. With a bi-factor model, we used