Related papers: Reaction rate calculation with time-dependent inva…
Nuclear reaction rates determine the abundances of isotopes in stellar burning processes. A multitude of reactions determine the reaction flow pattern which is described in terms of reaction network simulations. The reaction rates are…
In this paper we generalize the Fenichel theory for attracting critical/slow manifolds to fast-reaction systems in infinite dimensions. In particular, we generalize the theory of invariant manifolds for fast-slow partial differential…
Transition path theory provides a statistical description of the dynamics of a reaction in terms of local spatial quantities. In its original formulation, it is limited to reactions that consist of trajectories flowing from a reactant set A…
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the reaction pathway allows one to modulate the performance of a…
Sensitivity analysis of biochemical reactions aims at quantifying the dependence of the reaction dynamics on the reaction rates. The computation of the parameter sensitivities, however, poses many computational challenges when taking…
Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular dynamics simulations, their applicability…
The imminent impact of immersive technologies in society urges for active research in real-time and interactive physics simulation for virtual worlds to be realistic. In this context, realistic means to be compliant to the laws of physics.…
Finite-dimensional dissipative dynamical systems with multiple time-scales are obtained when modeling chemical reaction kinetics with ordinary differential equations. Such stiff systems are computationally hard to solve and therefore,…
We study a system of diffusing point particles in which any triplet of particles reacts and is removed from the system when the relative proximity of the constituent particles satisfies a predefined condition. Proximity-based reaction…
Reaction-diffusion waves in multiple spatial dimensions advance at a rate that strongly depends on the curvature of the wave fronts. These waves have important applications in many physical, ecological, and biological systems. In this work,…
The fragmentation of a projectile into a number of pieces can lead to the creation of many resonances in different nuclei. We discuss application of the invariant-mass method to the products from such reactions to find some of the most…
The quantum instanton approximation is a type of quantum transition state theory that calculates the chemical reaction rate using the reactive flux correlation function and its low order derivatives at time zero. Here we present several…
By separating the effect of substituents from chemical process variables, such as reaction mechanism, solvent, or temperature, the Hammett equation enables control of chemical reactivity throughout chemical space. We used global regression…
Anomalous kinetics of infective (e.g., autocatalytic) reactions in open, nonhyperbolic chaotic flows are important for many applications in biological, chemical, and environmental sciences. We present a scaling theory for the singular…
The use of mathematical methods for the analysis of chemical reaction systems has a very long history, and involves many types of models: deterministic versus stochastic, continuous versus discrete, and homogeneous versus spatially…
The dominant reaction pathway (DRP) is a rigorous framework to microscopically compute the most probable trajectories, in non-equilibrium transitions. In the low-temperature regime, such dominant pathways encode the information about the…
We consider stochastic models of chemical reaction networks with time dependent input rates and several types of molecules. We prove that, in despite of strong time dependence of input rates, there is a kind of homeostasis phenomenon: far…
Background: Path integrals are a powerful tool for solving problems in quantum theory that are not amenable to a treatment by perturbation theory. Most path integral computations require an analytic continuation to imaginary time. While…
Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable…
The collinear hydrogen exchange reaction is a paradigm system for understanding chemical reactions. It is the simplest imaginable atomic system with $2$ degrees of freedom modeling a chemical reaction, yet it exhibits behaviour that is…