Related papers: ReacProc: A Tool to Process Reactions Describing P…
equilibrium-c (eqc) is a program for computing the composition of gas mixtures in chemical equilibrium. In typical usage, the program is given a known thermodynamic state, such as fixed temperature and pressure, as well as an initial…
Chemical reaction networks (CRNs) model the behavior of chemical reactions in well-mixed solutions and they can be designed to perform computations. In this tutorial we give an overview of various computational models for CRNs. Moreover, we…
RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related…
Concurrent pattern calculus (CPC) drives interaction between processes by comparing data structures, just as sequential pattern calculus drives computation. By generalising from pattern matching to pattern unification, interaction becomes…
Chemical reaction networks can be automatically generated from graph grammar descriptions, where rewrite rules model reaction patterns. Because a molecule graph is connected and reactions in general involve multiple molecules, the rewriting…
Dataflow languages provide natural support for specifying constraints between objects in dynamic applications, where programs need to react efficiently to changes of their environment. Researchers have long investigated how to take…
RunMC is an object-oriented framework aimed to generate and to analyse high-energy collisions of elementary particles using Monte Carlo simulations. This package, being based on C++ adopted by CERN as the main programming language for the…
Reaction RuleML is a general, practical, compact and user-friendly XML-serialized language for the family of reaction rules. In this white paper we give a review of the history of event / action /state processing and reaction rule…
Action languages are formal models of parts of natural language that are designed to describe effects of actions. Many of these languages can be viewed as high level notations of answer set programs structured to represent transition…
Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…
The Locust simulation package is a new C++ software tool developed to simulate the measurement of time-varying electromagnetic fields using RF detection techniques. Modularity and flexibility allow for arbitrary input signals, while…
Physical reservoir computing (PRC) is a computing framework that harnesses the intrinsic dynamics of physical systems for computation. It offers a promising energy-efficient alternative to traditional von Neumann computing for certain…
A numerically effective procedure for determining weakly reversible chemical reaction networks that are linearly conjugate to a known reaction network is proposed in this paper. The method is based on translating the structural and…
The development and the implementation of a Particle-in-Cell code written in the Unified Parallel C (UPC) language for plasma simulations with application to astrophysics and fusion nuclear energy machines are presented. A simple one…
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…
We introduce a mathematical framework for retrosynthetic analysis, an important research method in synthetic chemistry. Our approach represents molecules and their interaction using string diagrams in layered props - a recently introduced…
Retrosynthesis is one of the fundamental problems in organic chemistry. The task is to identify reactants that can be used to synthesize a specified product molecule. Recently, computer-aided retrosynthesis is finding renewed interest from…
PAX (Physics Analysis Expert) is a novel, C++ based toolkit designed to assist teams in particle physics data analysis issues. The core of PAX are event interpretation containers, holding relevant information about and possible…
Requirements are formulated for a reaction kinetics package to be useful for an as wide as possible circle of users and illustrated with examples using ReactionKinetics, a Mathematica based package.
For the self-consistent description of various plasma sources operated in the low-pressure (nonlocal, kinetic) regime, the Particle-In-Cell simulation approach, combined with the Monte Carlo treatment of collision processes (PIC/MCC), has…