An essential tool made transparent: this book explains the theory behind current numerical methods and shows how to use them in a step-by-step fashion. It unites applications of numerical mathematics and computing to the practice of chemistry and chemical engineering, spanning the entire field from kinetics to chemical molecule searches to modeling. <br /> The material presented here is based on several tried-and-tested courses for scientists and engineers, as well as industry examples. All programming constructs and algorithms are explained using block-schemes, making them easier to comprehend for people who are accustomed to follow charts of reaction flows and technological processes. As a result, certain powerful mathematical and algorithmic concepts are introduced that result in important and interesting tools for chemical research, investigation, and engineering.<br /> The author is a co-inventor of Mathematica and this book represents a very successful method to explain Mathematica and functional programming to chemists and chemical engineers. It thus provides a solid background and direction in using Mathematica in chemical computational tasks that arise in mathematical chemistry, computational chemistry, cheminformatics, combinatorial chemistry, and chemometrics. Readers will gain a working knowledge of Mathematica programming as well as a detailed understanding of the key elements required to create the fastest, shortest and most cost-effective processes to solve problems in chemical engineering and chemistry.<br /> With interactive Mathematica code and examples provided on a CD-ROM, plus problems and worked solutions in each chapter, this is an invaluable resource for students in chemistry and in chemical engineering, chemical and engineers, environmental chemists, and chemists in industry.
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