Computer Simulations of Molecular Structure and Reactivity

点击翻译按钮获取中文摘要

This project establishes a computational chemistry facility with six Pentium-based workstations and several commercial software packages. The facility supports the integration of computer simulations and visualization into our undergraduate chemistry curriculum through a variety of chemistry applications and research projects that are accessible to undergraduates. Students first encounter calculations in their sophomore-level organic and junior-level physical chemistry laboratories. The exercises complement the experiments performed in the laboratory and introduce students to graphical user interfaces and standard computational techniques such as geometry optimization and conformational searching. A comprehensive course in computational chemistry is also being developed for advanced undergraduates. This course presents a fairly detailed discussion of molecular mechanics and electronic structure methods including their applications and limitations. Finally, the facility supports the computational research projects of our undergraduate students. By coupling experiment and computation, students gain greater insight into molecular structure, properties, and reactivity than can be obtained from experiment alone.