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Results of a theoretical study of properties of monoatomic and heteroatomic cluster systems are presented in this book. Density functional tight-binding method has been used in combination with genetic algorithms for the unbiased determination of structures of lowest total energy. The resulting structural and energetic properties are analysed using various tools and compared with each others for the different systems.

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Habib ur Rehman obtained his PhD degree in Computational Chemistry from University of Saarland, Saarbruecken, Germany in year 2008.

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