Contents:

PREFACE
Chapter 1: Introduction...1

Chapter 2: Error, Statistics, and the Floating-Point ... 11

Chapter 3: Curve Fiting... 25

Chapter 4: Multiple Linear Regression Analysis... 52

Chapter 5: Numerical Intergration... 67

Chapter 6: Numerical Solution of Diferencial Equations... 78

Chapter 7: Matrix Methods and Linear Equations Systems... 92

Chapter 8: Random Numbers and Monte Carlo Simulation... 104

Chapter 9: Simplex Optimization... 136

Chapter 10: Chemical Structure Information Halding... 157

Chapter 11: Mathematical Graph Theory... 165

Chapter 12: Substructure Searching... 190

Chapter 13.I: Molecular Mechanics and Molecular Dynamics... 200

Chapter 14: Pattern Recignition... 216

Chapter 15: Artificial Intelligence and Esxpert Systems... 245

Chapter 16: Spectroscopy Library Searching and Structure Elucidation... 252

Chapter 17: Graphical Display of Data... 264

Chapter 18: Graphical Display of Molecules...279

COMPUTER SOFTWARE APPLICATIONS IN CHEMISTRY, 2/ED. 1996. 288 p.
PETER C. JURS

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, principles-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software.

R$ 90,68

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