A Systematic Progressive Infusion of Computational ChemistryThroughout an Undergraduate Chemistry Curriculum

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Computational methods complement experimental and theoretical methods as a means for advancing chemical knowledge. Therefore, it is essential that the undergraduate chemistry curriculum include a meaningful computational component. In general chemistry, students are using software packages to enhance their understanding of microscopic properties and the relationship between microscopic and macroscopic properties. In an introductory computational chemistry course, students are being exposed to different computational methods and the practical applications of electronic structure methods. In organic chemistry, these skills are being applied to studies of the relationship between reactivity and electronic structure. The spectroscopic applications of computational methods are being emphasized in physical chemistry, while students in inorganic and biochemistry courses are undertaking more complex, multifaceted projects involving structural predictions based on DFT-gradient optimizations, crystal structure visualizations, and drug binding affinity to active sites.