Adaption of Simulated Annealing to Chemical Optimization Problems

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Demonstrates the use of simulated annealing (SA) in a wide range of chemical problems, covering the potentiality of SA, GSA, and other modifications of SA to serve specific needs in a variety of chemical disciplines. Chapter 1 provides a detailed discussion of SA and GSA, presenting the theoretical framework from which a computer program can be written by the reader. The remainder of the volume describes applications of SA-type algorithms to a diverse set of chemical problems. The final chapter contains an algorithm for GSA written in the MATLAB programming environment which can be adapted to any optimization problem and can be modified to perform SA. A general flowchart is also provided. Annotation c. Book News, Inc., Portland, OR (
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Table of Contents

Introduction 1
Ch. 1 Simulated annealing and generalizations 3
Ch. 2 Comparison of algorithms for wavelength selection 25
Ch. 3 Robust principal component analysis and constrained background bilinearization for quantitative analysis 57
Ch. 4 Kalman filter quantitative resolution of overlapped shifted peaks after optimal alignment by simulated annealing 85
Ch. 5 Selection of molecular descriptors for quantitative structure-activity relationships 111
Ch. 6 Fundamentals of cluster analysis using simulated annealing 133
Ch. 7 Classification of materials 155
Ch. 8 Chemical batch process scheduling 181
Ch. 9 Nuclear fuel management 205
Ch. 10 Design of cost-effective emission control strategies 223
Ch. 11 Determination of biexponential fluorescence lifetimes by using simulated annealing and simplex searching 239
Ch. 12 Simulated annealing applied to crystallographic structure refinement 259
Ch. 13 Multi-dimensional searches in macromolecular X-ray crystallography 281
Ch. 14 Simulated annealing in the calculation of NMR structures 303
Ch. 15 Structural models of tetrahedrally bonded amorphous materials 329
Ch. 16 Conformational analysis of flexible molecules 351
Ch. 17 Simulated annealing-optimal histogram applications to the protein folding problem 369
Ch. 18 Optimization of linear and non-linear parameters in a trial wavefunction by the method of simulated annealing 395
Ch. 19 Annealing to a moving target: first principles molecular dynamics 417
Ch. 20 A MATLAB algorithm for optimization of an arbitrary multivariate function 445
Epilogue 465
Index 471
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