Related papers: ReactionKinetics - A Mathematica package with appl…
Mathematics has many useful properties for developing of complex software systems. One is that it can exactly describe a physical situation of the object or outcome of an action. Mathematics support abstraction and this is an excellent…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
This book is devoted to an informal discussion of patterns constructed for treating physical problems. Such patterns, when sufficiently formalized, are usually referred as "models", and tents to be applied not only in physics, but conquer…
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…
The problem is to evaluate the behavior of an object when primary sources of information about the object become unavailable, so that any information must be obtained from the intelligent use of available secondary sources. This evaluative…
A tutorial of the Mathematica package CGAlgebra, for conformal geometric algebra calculations is presented. Using rule-based programming, the 5-dimensional conformal geometric algebra is implemented and defined functions simplify the…
Mathematical ideas and approaches common in complexity-related fields have been fruitfully applied in experimental high energy physics also. We briefly review some of the cross-pollination that is occurring.
This paper describes the RationalMaps package for Macaulay2. This package provides functionality for computing several aspects of rational maps such as whether a map is birational, or a closed embedding.
Chemical kinetics and reaction engineering consists of the phenomenological framework for the disentanglement of reaction mechanisms, optimization of reaction performance and the rational design of chemical processes. Here, we utilize…
We discuss the deal of imperfectness of atomic actions in reality with the background of process algebras. And we show the applications of the imperfect actions in verification of computational systems.
Chemical reaction network theory is a powerful framework to describe and analyze chemical systems. While much about the concentration profile in an equilibrium state can be determined in terms of the graph structure, the overall reaction's…
I present a Mathematica package designed for manipulations and evaluations of triple-K integrals and conformal correlation functions in momentum space. Additionally, the program provides tools for evaluation of a large class of 2- and…
Over the past decades, kinetic description of granular materials has received a lot of attention in mathematical community and applied fields such as physics and engineering. This article aims to review recent mathematical results in…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
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…
This paper presents new results about the optimization based generation of chemical reaction networks (CRNs) of higher deficiency. Firstly, it is shown that the graph structure of the realization containing the maximal number of reactions…
These Notes deal with various areas of mathematics, and seek reciprocal combinations, explore mutual relations, ranging from abstract objects to problems in physics.
Kinematical relativistic effects are analyzed within the plane-wave impulse approximation for outgoing nucleon polarized responses in coincidence electron scattering. Following recent approaches for non-relativistic reductions of the…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…