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Peter C. Jurs

Computer Software Applications in Chemistry, 2nd Edition

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ISBN: 0471105872, 9780471105879
Издательство: Wiley-Interscience
Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications.New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software. Major areas covered include: * Error, Statistics, and the Floating-Point Number System * Curve Fitting * Multiple Linear Regression Analysis * Numerical Integration * Numerical Solution of Differential Equations * Matrix Methods and Linear Equation Systems * Random Numbers and Monte Carlo Simulation * Simplex Optimization * Chemical Structure Information Handling * Mathematical Graph Theory * Substructure Searching * Molecular Mechanics and Molecular Dynamics *...