相关论文: A Generative Model For Electron Paths

We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…

The existing literature on stochastic simulation of chemical reaction networks has a tendency to move as quickly as possible to the abstract formulation of the stochastic dynamics in terms of probabilities based on the concept of the…

We present a state-space-based path integral method to calculate the rate of electron transfer (ET) in multi-state, multi-electron condensed-phase processes. We employ an exact path integral in discrete electronic states and continuous…

Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…

Electron motion in an oblique shock wave is studied by means of a one-dimensional, relativistic, electromagnetic, particle simulation code with full ion and electron dynamics. It is found that an oblique shock can produce electrons with…

The behavior of an atom in a molecule, liquid or solid is governed by the force it experiences. If the dependence of this vectorial force on the atomic chemical environment can be $learned$ efficiently with high-fidelity from benchmark…

Accurately modeling chemical reactions in molecular dynamics simulations requires detailed pre- and post-reaction templates, often created through labor-intensive manual workflows. This work introduces a Python-based algorithm that…

Plasma spectroscopy is a fundamental tool for diagnosing laboratory and astrophysical plasmas. Accurate interpretation of spectra depends upon precise modeling and comprehension of Stark broadening and other mechanisms affecting spectral…

We present a simple protocol which allows fully automated discovery of elementary chemical reaction steps using in cooperation single- and double-ended transition-state optimization algorithms - the freezing string and Berny optimization…

The spectrum of cosmic-ray electrons depends sensitively on the history and spatial distribution of nearby sources. Given our limited observational handle on cosmic-ray sources, any model remains necessarily probabilistic. Previously,…

Chemical reaction networks describe interactions between biochemical species. Once an underlying reaction network is given for a biochemical system, the system dynamics can be modelled with various mathematical frameworks such as continuous…

We present a unified formalism for describing chemical reaction rates of trapped, ultracold molecules. This formalism reduces the scattering to its essential features, namely, a propagation of the reactant molecules through a gauntlet of…

Understanding nuclear effects is essential for improving the sensitivity of neutrino oscillation measurements. Validating nuclear models solely through neutrino scattering data is challenging due to limited statistics and the broad energy…

The automated inference of physically interpretable (bio)chemical reaction network models from measured experimental data is a challenging problem whose solution has significant commercial and academic ramifications. It is demonstrated,…

We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…

Stochastic modeling of reaction networks is a framework used to describe the time evolution of many natural and artificial systems, including, biochemical reactive systems at the molecular level, viral kinetics, the spread of epidemic…

Numerical simulations of plasma flows are crucial for advancing our understanding of microscopic processes that drive the global plasma dynamics in fusion devices, space, and astrophysical systems. Identifying and classifying particle…

Reaction mechanisms are often presented as sequences of elementary steps, such as codified by arrow pushing. We propose an approach for representing such mechanisms using graph transformation. In this framework, each elementary step is a…

In this paper we present a simple model for computing single electron exchange between light nuclei. The electronic capture is pictured as a tunnelling process in a model potential. This allows to analytically compute the transmission…

We compare an evolutionary chemical model with simple empirical models of the abundance and with static chemical models. We focus on the prediction of molecular line profiles that are commonly observed in low mass star forming cores. We…