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Inhaltsangabe
Quantum chemistry forms the basis of molecular modelling , a tool widely used to obtain important chemical information and visual images of molecular systems. Advances in computing have meant that there have been considerable developments in molecular modelling and these developments have lead to significant achievements in the design and synthesis of, for example, drugs and catalysts. This text provides an accessible introduction to the theory of the main streams of quantum chemical ideas. Throughout the book, the practical implementation of the main areas of quantum chemistry accompanies the theoretical explanation. The author presents this in an accessible manner, leading to the use of modern "Literate Programming" software tools (D.E. Knuth's WEB system). The text provides an up-to-date account of a subject that has expanded enormously both in theoretical methods and areas of application.
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Reseña del editor
Quantum chemistry forms the basis of molecular modelling , a tool widely used to obtain important chemical information and visual images of molecular systems. Advances in computing have meant that there have been considerable developments in molecular modelling and these developments have lead to significant achievements in the design and synthesis of, for example, drugs and catalysts. This text provides an accessible introduction to the theory of the main streams of quantum chemical ideas. Throughout the book, the practical implementation of the main areas of quantum chemistry accompanies the theoretical explanation. The author presents this in an accessible manner, leading to the use of modern "Literate Programming" software tools (D.E. Knuth's WEB system). The text provides an up-to-date account of a subject that has expanded enormously both in theoretical methods and areas of application.
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