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Materias / palabras clave: Turbulence; Turbulence kinetic energy; Computation; K-epsilon turbulence model; K-omega turbulence model; Dissipation; Mechanics; Flow (mathematics); Statistical physics; Turbulence modeling; Range (aeronautics); Physics

We present here a new version of the Arlequin program available under three different forms: a Windows graphical version (Winarl35), a console version of Arlequin (arlecore), and a specific console version to compute sum...

Materias / palabras clave: Mathematics; Series (stratigraphy); Table (database); Order of integration (calculus); Algebra over a field; Mathematical analysis; Pure mathematics; Data mining; Computer science; Biology; Paleontology

Materias / palabras clave: Mathematics; Applied mathematics; Calculus (dental); Dentistry; Medicine

A new direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors. It appears that t...

Abstract This book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chem...

We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharma...

Materias / palabras clave: Exposition (narrative); Computer science; Automaton; Computation; Theory of computation; Theoretical computer science; Automata theory; Formal language; Model of computation; Programming language; Art; Literature

This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, origi...

Evolutionary computation techniques, genetic algorithms, evolutionary strategies and genetic programming are motivated by the evolution of nature. A population of individuals, which encode the problem solutions are manip...

An object recognition system has been developed that uses a new class of local image features. The features are invariant to image scaling, translation, and rotation, and partially invariant to illumination changes and a...

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on lo...

Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, an...

A series of auxiliary basis sets to fit Coulomb potentials for the elements H to Rn (except lanthanides) is presented. For each element only one auxiliary basis set is needed to approximate Coulomb energies in conjunctio...

The caret package, short for classification and regression training, contains numerous tools for developing predictive models using the rich set of models available in R. The package focuses on simplifying model training...

Evolutionary algorithms (EAs) are often well-suited for optimization problems involving several, often conflicting objectives. Since 1985, various evolutionary approaches to multiobjective optimization have been develope...

A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results. The method, Dmol for short, uses fast convergent three-dimensional numerical integrati...

By decomposing the image formation process into a sequential application of denoising autoencoders, diffusion models (DMs) achieve state-of-the-art synthesis results on image data and beyond. Additionally, their formulat...

Materias / palabras clave: mathematics, applied mathematics, computational mathematics, computational physics, mathematical sciences; Science: Mathematics

Materias / palabras clave: numerical methods, computational mathematics, computer networks, computational modeling, computational methodology, computational simulation; Science: Mathematics

Materias / palabras clave: computational methods, mathematical methods, applied mathematics, computational mathematics, numerical methods; Science: Mathematics; Technology: Technology (General): Industrial engineering. Management engineering: Appl...

Materias / palabras clave: applied mathematics, computational mathematics; Science: Mathematics

Materias / palabras clave: computational mechanics, applied mathematics, mathematical modelling, mechanical engineering; Technology: Technology (General): Industrial engineering. Management engineering: Applied mathematics. Quantitative methods

Materias / palabras clave: computational mathematics, data science, numerical methods, theoretical analysis, machine learning, data mining; Science: Mathematics: Instruments and machines: Electronic computers. Computer science