Related papers: ReactionKinetics---A Mathematica Package with Appl…

We present our SageMath package elementary_vectors for computing elementary and sign vectors of real subspaces. In this setting, elementary vectors are support-minimal vectors that can be determined from maximal minors of a real matrix…

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…

Mathematical information is essential for technical work, but its creation, interpretation, and search are challenging. To help address these challenges, researchers have developed multimodal search engines and mathematical question…

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…

We introduce the package combinatorics for the software CoCoA. This package provides a data structure and the necessary methods for computing several known enumerative combinatorial invariants.

The relevant energy ranges for stellar nuclear reactions are introduced. Low-energy compound and direct reactions are discussed. Stellar modifications of the cross sections are presented. Implications for experiments are outlined.

Sphere packings are essential to the development of physical models for powders, composite materials, and the atomic structure of the liquid state. There is a strong scientific need to be able to assess the fit of packing models to data,…

A kinematic fitting package, KinFit, based on the Lagrange multiplier technique has been implemented for generic hadron physics experiments. It is particularly suitable for experiments where the interaction point is unknown, such as…

We propose a unified, human-readable, machine-processable novel syntax/notation designed to comprehensively describe reactions, molecules and excitation states. Our notation resolves inconsistencies in existing data representations and…

Starting with a group of reinforcement-learning agents we derive coupled replicator equations that describe the dynamics of collective learning in multiagent systems. We show that, although agents model their environment in a…

Many mathematical models for biological phenomena, such as the spread of diseases, are based on reaction-diffusion equations for densities of interacting cell populations. We present a consistent derivation of reaction-diffusion equations…

The behavior of dynamical system interacting with non-equilibrium medium is investigated. Formally exact kinetic equations are derived for the statistical operator of the dynamical system and the macroscopic parameters of the medium. In the…

This paper describes a package for calculations of expressions with Dirac matrixes. Advantages to existing similar packages are described. MatrixExp package is intended for simplification of complex expressions involving $\gamma$-matrixes,…

An inverse problem framework for constructing reaction systems with prescribed properties is presented. Kinetic transformations are defined and analysed as a part of the framework, allowing an arbitrary polynomial ordinary differential…

The identification of trajectories that contribute to the reaction rate is the crucial dynamical ingredient in any classical chemical reactivity calculation. This problem often requires a full scale numerical simulation of the dynamics, in…

A series of tutorials, assessments, and instructor guides are presented as a complete package for an upper-level undergraduate, or lower-level graduate, laboratory-based course, or extended new-student seminar. The purpose of this package…

Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We…

In formal synthesis of reactive systems an implementation of a system is automatically constructed from its formal specification. The great advantage of synthesis is that the resulting implementation is correct by construction; therefore…

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These…

Classes of kinetic differential equations are delineated which do have a quadratic first integral, and classes which can not have one. Example reactions corresponding to the obtained kinetic differential equations are shown, and a few…