相关论文: Circuit Theory for Chemical Reaction Networks

Percolation theory characterizing the robustness of a network has applications ranging from biology, to epidemic spreading, and complex infrastructures. Percolation theory, however, only concern the typical response of a infinite network to…

Transition State Theory forms the basis of computing reaction rates in chemical and other systems. Recently it has been shown how transition state theory can rigorously be realized in phase space using an explicit algorithm. The…

It is useful to have complete lists of nonisomorphic chemical reaction networks (CRNs) of a given size, with or without various restrictions. One may, for example, be interested in exploring how often certain dynamical behaviours occur in…

Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…

Chemical reactions can be understood as transformations of multigraphs (molecules) that preserve vertex labels (atoms) and degrees (sums of bonding and non-bonding electrons), thereby implying the atom-atom map of a reaction. The…

Many complicated network problems can be easily understood on small networks. Difficulties arise when small networks are combined into larger ones. Fortunately, the mathematical theory of sheaves was constructed to address just this kind of…

Reaction networks, or equivalently Petri nets, are a general framework for describing processes in which entities of various kinds interact and turn into other entities. In chemistry, where the reactions are assigned "rate constants", any…

The practical description of disordered chemical reactions, where reactions involve multiple species at multiple sites, is presently challenge using correlated electronic structure methods. Here we describe the gradient theory of…

Students often have difficulty in understanding qualitatively the behaviour of simple electric circuits. In particular, as different studies have shown, they find multiple batteries connected in multiple loops difficult to analyse. In a…

This paper presents new results about the optimization based generation of chemical reaction networks (CRNs) of higher deficiency. Firstly, it is shown that the graph structure of the realization containing the maximal number of reactions…

Modelling the electrical response of multi-level quantum systems at finite frequency has been typically performed in the context of two incomplete paradigms: (i) input-output theory, which is valid at any frequency but neglects dynamic…

Coupled chemical interactions in a well-mixed solution are commonly formalized as chemical reaction networks (CRNs). However, despite the widespread use of CRNs in the natural sciences, the range of computational behaviors exhibited by CRNs…

Recent progress in applying complex network theory to problems in quantum information has resulted in a beneficial crossover. Complex network methods have successfully been applied to transport and entanglement models while information…

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…

There is a high degree of compartmentalization in the living cell where various compartments sustain different chemical reactions and transport reactants among themselves. It is exactly such situation that is investigated. The main…

The calculation of optimal structures in reaction-diffusion models is of great importance in many physicochemical systems. We propose here a simple method to monitor the number of interphases for long times by using a boundary flux…

We present a new method to analyse and reduce chemical networks and apply this technique to the chemistry in molecular clouds. Using the technique, we investigated the possibility of reducing the number of chemical reactions and species in…

The study of chemical reactions in environments under nonequilibrium conditions has been of interest recently in a variety of contexts, including current-induced reactions in molecular junctions and scanning tunneling microscopy…

Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…

This paper is concerned with the dynamical properties of deterministically modeled chemical reaction systems with mass-action kinetics. Such models are ubiquitously found in chemistry, population biology, and the burgeoning field of systems…