相关论文: Predicting reaction coordinates in energy landscap…
Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in situations with multiple competing pathways. When these…
Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation…
Finding optimal reaction coordinates and predicting accurate kinetic rates for activated processes are two of the foremost challenges of molecular simulations. We introduce an algorithm that tackles the two problems at once: starting from a…
The nonlinear response of molecular systems undergoing Markovian stochastic reorientations is calculated up to fifth order in the amplitude of the external field. Time-dependent perturbation theory is used to compute the relevant response…
We report exact results for one-dimensional reaction-diffusion models A+A -> inert, A+A -> A, and A+B -> inert, where in the latter case like particles coagulate on encounters and move as clusters. Our study emphasized anisotropy of hopping…
In many problems in data classification one wishes to assign labels to points in a point cloud with a certain number of them being already correctly labeled. In this paper, we propose a microscopic ODE approach, in which information about…
We study a system of reaction-diffusion equations posed on a bounded domain composed of subdomains separated by a connected network with a metric graph structure. The reaction-diffusion dynamics with anisotropic diffusion on the graph edges…
In this paper we present a method to improve the description of 0+1 dimensional boost invariant dissipative dynamics in the presence of large momentum-space anisotropies. We do this by reorganizing the canonical hydrodynamic expansion of…
One-dimensional reaction-diffusion models A+A -> 0, A+A -> A, and $A+B -> 0, where in the latter case like particles coagulate on encounters and move as clusters, are solved exactly with anisotropic hopping rates and assuming synchronous…
Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this anisotropy is crucial to engineering more efficient photocatalysts. In…
Reaction coordinates are widely used throughout chemical physics to model and understand complex chemical transformations. We introduce a definition of the natural reaction coordinate, suitable for condensed phase and biomolecular systems,…
We present a novel method, based on a multiscale approach, for detecting anisotropy signatures in the arrival direction distribution of the highest energy cosmic rays. This method is catalog independent, i.e. it does not depend on the…
When examining dynamics occurring at non-zero temperatures, both energy and entropy must be taken into account while describing activated barrier crossing events. Furthermore, good reaction coordinates need to be constructed to describe…
In parallel with advances in microscale imaging techniques, the fields of biology and materials science have focused on precisely extracting particle properties based on their diffusion behavior. Although the majority of real-world…
The general framework of entropic dynamics is used to formulate a relational quantum dynamics. The main new idea is to use tools of information geometry to develop an entropic measure of the mismatch between successive configurations of a…
A new method is introduced allowing to solve exactly the reactions A+A->inert and A+A->A on the 1D lattice with synchronous diffusional dynamics (simultaneous hopping of all particles). Exact connections are found relating densities and…
We briefly review some common diffusion-limited reactions with emphasis on results for two-species reactions with anisotropic hopping. Our review also covers single-species reactions. The scope is that of providing reference and general…
The dispersive optical-model is applied to transfer reactions. A systematic study of $(d,p)$ reactions on closed-shell nuclei using the finite-range adiabatic reaction model is performed at several beam energies and results are compared to…
Individual components such as cells, particles, or agents within a larger system often require detailed understanding of their relative position to act accordingly, enabling the system as a whole to function in an organised and efficient…
Determining the optimal configuration of adsorbates on a slab (adslab) is pivotal in the exploration of novel catalysts across diverse applications. Traditionally, the quest for the lowest energy adslab configuration involves placing the…