K. E. Gates

TL;DR: In this paper, the Nesbet algorithm was applied to the full iterative solution of the two-dimensional master equation for thermal unimolecular reactions, and an efficient algorithm for computing thermal rate coefficients in the falloff regime for reactions such as simple fission dissociations, radical−radical recombinations, and ion−molecule reactions wherein microcanonical dissociation rate coefficients are sensitive to both the vibrational energy and the angular momentum of the excited species.

TL;DR: In this paper, a reversible linear master equation model is presented for pressure and temperature-dependent bimolecular reactions proceeding via multiple long-lived intermediates, which facilitates accurate and efficient simulation of the time dependence of the populations of reactants, intermediate species and products.

TL;DR: In this paper, a diffusion equation is used to approximate the final matrix with a narrow banded matrix that can be easily factored using a variation of Gaussian elimination, which can be up to 10 times faster than conventional iterative algorithms for finding the desired eigenpair.

TL;DR: Sophe is a sophisticated computer simulation software programme with a number of innovative technologies including; the Sophe partition and interpolation schemes, a field segmentation algorithm, the mosaic misorientation line width model, parallelisation, and spectral optimisation.