Related papers: Switching rates of multi-step reactions
We propose an efficient method to compute reaction rate constants of thermally activated processes occurring in many-body systems at finite temperature. The method consists in two steps: first, paths are sampled using a transition path…
A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and…
The primary emphasis of this work on kinetics is to illustrate the a posteriori approach to applications, where focus on data leads to novel outcomes, rather than the a priori tendencies of applied analysis which imposes constructs on the…
Many biological molecular motors and machines are driven by chemical reactions that occur in specific catalytic sites. We study whether the arrival of molecules to such an active site can be accelerated by the presence of a nearby inactive…
A relationship between the preexponent of the rate constant and the distribution over activation barrier energies for enzymatic/protein reactions is revealed. We consider an enzyme solution as an ensemble of individual molecules with…
When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barrier- becomes time-dependent. We show that for periodic…
The quasi-steady-state approximation (or stochastic averaging principle) is a useful tool in the study of multiscale stochastic systems, giving a practical method by which to reduce the number of degrees of freedom in a model. The method is…
Our ability to calculate rates of biochemical processes using molecular dynamics simulations is severely limited by the fact that the time scales for reactions, or changes in conformational state, scale exponentially with the relevant…
In this paper, we develop a method for obtaining the approximate solution for the evolution of single-step transformations under non-isothermal conditions. We have applied it to many reaction models and obtained very simple analytical…
We study front propagation in the reversible reaction-diffusion system A + A <-> A on a 1-d lattice. Extending the idea of leading particle in studying the motion of the front we write a master equation in the stochastically moving frame…
Spin-selective reactions of radical pairs have traditionally been modelled theoretically by adding phenomenological rate equations to the quantum mechanical equation of motion of the radical pair spin density matrix. More recently an…
We propose the deterministic rate equation of three-species in the reaction - diffusion system. For this case, our purpose is to carry out the decay process in our three-species reaction-diffusion model of the form $A+B+C\to D$. The…
The one- and two-step mechanisms of the $pd\to ^3H_\Lambda K^+$ reaction in the range of incident proton kinetic energy 1.13-3.0 GeV have been investigated. A remarkable peculiarity of the two-step mechanism which incorporates subprocesses…
We numerically and analytically investigate the behavior of a non-equilibrium phase transition in the second Schl\"ogl autocatalytic reaction scheme. Our model incorporates both an interaction-induced phase separation and a bifurcation in…
This is an overview over the prediction of astrophysical reaction rates in the statistical model, with special emphasis on the parametrization of optical alpha+nucleus potentials.
We review different models used for reactions involved in nuclear astrophysics. The reaction rate is defined for resonant as well as for non-resonant processes. For low-density nuclei, we describe the DWBA method, the potential model, the…
Charge-exchange reactions are versatile probes for nuclear structure. In particular, when populating isobaric analog states, these reactions are used to study isovector nuclear densities and neutron skins. The quality of the information…
We use large deviation methods to calculate rates of noise-induced transitions between states in multistable genetic networks. We analyze a synthetic biochemical circuit, the toggle switch, and compare the results to those obtained from a…
Atoms and molecules often react at different rates depending on their internal quantum states. Thus, controlling which internal states are populated can be used to manipulate the reactivity and can lead to a more detailed understanding of…
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…