Computer Simulations of Molecular Structure and Reactivity

这个项目建立了一个计算化学设施，有六个基于奔腾的工作站和几个商业软件包。该设施通过对本科生开放的各种化学应用和研究项目，支持将计算机模拟和可视化集成到我们的本科化学课程中。学生第一次接触计算是在二年级的有机和三年级的物理化学实验室。这些练习是对实验室实验的补充，并向学生介绍图形用户界面和标准计算技术，如几何优化和构象搜索。一门计算化学的综合课程也正在为高级本科生开发。本课程将相当详细地讨论分子力学和电子结构方法，包括它们的应用和局限性。最后，该设施支持我们的本科生的计算研究项目。通过实验和计算的结合，学生对分子的结构、性质和反应性有了更深入的了解。

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.