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Written for scientists and students in the areas of computational chemistry, computational biology, materials science, and pharmacology, this reference is a guide to the pitfalls and special considerations required to properly perform large-scale calculations of molecular structure and properties. It also provides a rigorous comparison of large-scale results from the most important approximate methods commonly used today. The first to examine in detail the differences between approximate methods and traditional electronic structure calculations, the book includes a CD with sample scripts, data sets, and worked examples.
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Antonio Mario Ferreira, Ph.D. is a Staff Scientist within the Department of Structural Biology at St. Jude Children’s Hospital in Memphis, Tennessee.
Henry A. Kurtz is Professor and Dean of the Department of Chemistry at The University of Memphis, in Tennessee.
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