Related papers: Recent Developments in Methods for Identifying Rea…

Revealing physical interactions in complex systems from observed collective dynamics constitutes a fundamental inverse problem in science. Current reconstruction methods require access to a system's model or dynamical data at a level of…

Approximation techniques have been historically important for solving differential equations, both as initial value problems and boundary value problems. The integration of numerical, analytic and perturbation methods and techniques can…

Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…

The problem of estimating the reaction coefficient of a system governed by a reaction-diffusion partial differential equation is tackled. An estimator relying on boundary measurements only is proposed. The estimator is based upon a setpoint…

Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the…

Reaction rate equations are ordinary differential equations that are frequently used to describe deterministic chemical kinetics at the macroscopic scale. At the microscopic scale, the chemical kinetics is stochastic and can be captured by…

In this paper, we observe and address the challenges of the coordination recognition task. Most existing methods rely on syntactic parsers to identify the coordinators in a sentence and detect the coordination boundaries. However,…

Analyzing synthesis pathways for target molecules in a chemical reaction network annotated with information on the kinetics of individual reactions is an area of active study. This work presents a computational methodology for searching for…

We present a comprehensive review of the theoretical and experimental progress in the investigation of novel high-temperature quantum chromodynamics phenomena in small systems at both the Relativistic Heavy Ion Collider and the Large Hadron…

Interacting particle systems with many degrees of freedom may undergo phase transitions to sustain atypical fluctuations of dynamical observables such as the current or the activity. This leads in some cases to symmetry-broken space-time…

We study a system of interacting particles that randomly react to form new particles. The reaction flux is the rescaled number of reactions that take place in a time interval. We prove a dynamic large-deviation principle for the reaction…

The last decade has witnessed a number of important and exciting developments that had been achieved for improving recurrence plot based data analysis and to widen its application potential. We will give a brief overview about important and…

Reaction systems are a computational model inspired by the bio-chemical reactions that happen inside biological cells. They have been and currently are studied for their many nice theoretical properties. They are also a useful modeling tool…

Coordinate descent algorithms solve optimization problems by successively performing approximate minimization along coordinate directions or coordinate hyperplanes. They have been used in applications for many years, and their popularity…

Rare event schemes require an approximation of the probability of the rare event as a function of system state. Finding an appropriate reaction coordinate is typically the most challenging aspect of applying a rare event scheme. Here we…

The concept of reaction extent (the progress of a reaction, advancement of the reaction, conversion, etc.) was introduced around 100 years ago. Most of the literature provides a definition for the exceptional case of a single reaction step…

The detection and characterization of self-organized criticality (SOC), in both real and simulated data, has undergone many significant revisions over the past 25 years. The explosive advances in the many numerical methods available for…

A non-conventional approach to calculating reactions in quantum mechanics is presented. Reaction observables are obtained with bound state calculation techniques. The accuracy of the method to calculate few-nucleon response functions is…

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…

When subjected to a sudden, unanticipated threat, human groups characteristically self-organize to identify the threat, determine potential responses, and act to reduce its impact. Central to this process is the challenge of coordinating…