Computer Simulations of Molecular Structure and Reactivity

该项目建立了一个计算化学设施，有六个基于Pentium的工作站和几个商业软件包。该设施支持计算机模拟和可视化集成到我们的本科化学课程，通过各种化学应用和研究项目，可供本科生使用。学生们第一次遇到计算在他们的大学水平的有机和初中水平的物理化学实验室。这些练习补充了在实验室进行的实验，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。 还正在为高年级本科生开发计算化学综合课程。本课程将详细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。通过耦合实验和计算，学生获得更深入的了解分子结构，性质和反应性比可以从实验单独获得。

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.