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Comprehensive Computational Chemistry, Three Volume Set will consist of 150 or more articles covering the full spectrum of the field including the fundamental basis of the theoretical methods used in a broad range of topics in chemistry, the development of algorithms and software packages, and a broad range of applications to topics in atmospheric chemistry, biochemistry, materials science and medicinal chemistry, to name a few areas in which computational chemistry is having an impact. Offering readers a ‘one-stop’, comprehensive resource for access to a wealth of information to fully support their research and activities in this area. It is the first comprehensive resource of its kind to publish in this area for over 15 years Provides an excellent overview of the field. Meticulously organised into eight sections of approximately 20 chapters each, it is the ideal resource for researchers and professionals to find relevant information quickly and easily Comprehensive Computational Chemistry offers contemporary information that cover theoretical and computational chemistry, useful for a broad range of scientific disciplines and industries who would benefit from all of this information that is available in one place