Chemical Kinetics and Reaction Dynamics (Houston, Paul L.)

Chemical Reaction Kinetics: Mathematical Underpinnings

Mathematical modeling and simulation of biochemical reaction networks facilitates our understanding of metabolic and signaling processes. For closed, well-mixed reaction systems, it is straightforward to derive kinetic equations that govern the concentrations of the reactants and products. The usual way of deriving kinetic equations involves application of the principle of conservation of mass ...

Paul Efficient Parameter Inference for Stochas - tic Chemical Kinetics

Quantum Chemical Reaction Dynamics

This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The formalism uses a symmetrized hyperspherical c...

Chemical reaction dynamics.

Understanding the motions of the constituent atoms in reacting molecules lies at the heart of chemistry and is the central focus of chemical reaction dynamics. The most detailed questions one can ask are about the evolution of molecules prepared in a single quantum state to products in individual states, and both calculations and experiments are providing such detailed understanding of increasi...

CHEM 515: Chemical Kinetics and Dynamics

Spontaneous antispiral wave formation was observed during the simulation of typical reaction-diffusion systems using differential equations models. The equations for the FitzHugh-Nagumo (FHN), complex Ginzburg-Landau (CGL) and the two-variable Oregonator models were integrated using Runge-Kutta methods. It was found that antispiral waves can occur only near the Hopf bifurcation, i.e. the point ...