Computational Organic Chemistry

Building upon and updating the successful first edition, the second edition of Computational Organic Chemistry introduces computational modeling methods used as standard tools by organic chemists for searching, rationalizing, and predicting structure and reactivity of organic molecules. New coverage includes: significant problems with standard DFT (density functional theory) methods; ways to address these problems; computational organic spectroscopy; computational tools for understanding enzyme mechanisms; and new interviews. The text is particularly valuable to organic, physical organic, synthetic organic, and computational chemists using computational tools.

Keywords: Organic Chemistry, computational chemistry, reaction mechanisms, density functional theory, structure identification,  , MO theory, quantum chemistry, computational enzymology, molecular dynamics