Visualization & Computation in the Undergraduate Chemistry Curriculum

化学（12）本项目建立分子模拟设施，以多层次的方法实现可视化，分子模拟和计算化学。 这些设施正在使用的所有学生采取化学从校内或校外网站。 所需设备是一台SGI Origin 200服务器和两台SGI R5000 02工作站。多层次的方法有以下几个组成部分：（1）新生水平：分子建模正在被用作可视化工具的分子结构的调查和它的性质确定的作用。(2)二年级：有机分子正在使用简单的计算进行分析，包括分子力学和半经验方法来解释结构，反应性和反应机理。(3)初级：量子力学被用来理解计算的不同层次（从头算，半经验，分子力学）的优点和缺点。(4)高级：分子模型被用作理论基础，以解释在高级实验室序列和研究项目中观察到的化学现象。许多使用的练习是基于最近的文献中的文章（化学教育杂志，化学教育家）开发的NSF-ILI的支持，在一些本科院校的结果。其中许多已在某种程度上进行了试点;两年期间正在全面实施。 所有参加化学课程的学生（每年约500名学生）都受到影响。 将由一名教育专家对该项目进行正式评价和评估。

Chemistry (12) This project establishes molecular modeling facilities to implement visualization, molecular modeling and computational chemistry in a multi-tiered approach. These facilities are being used by all students taking chemistry from on- or off-campus sites. The equipment required is a SGI Origin 200 server and two SGI R5000 02 workstations. The multi-tiered approach has the following components: (1) Freshman Level: Molecular modeling is being used as a visualization tool for the investigation of molecular structure and its role in property determination. (2) Sophomore Level: Organic molecules are being analyzed using simple calculations involving molecular mechanics and semi-empirical methods to explain structure, reactivity and reaction mechanisms. (3) Junior Level: Quantum mechanics are being used to understand the strengths and weaknesses at the different levels (ab initio, semi-empirical, molecular mechanics) of calculation. (4) Senior Level: Molecular modeling is being used as a theoretical basis to explain chemical phenomena observed in experiments in an Advanced Laboratory sequence and in research projects. Many of the exercises used are based on recent articles in the literature (Journal of Chemical Education, Chemistry Educator) developed as a result of NSF-ILI support at a number of undergraduate institutions. Many have been piloted to some degree; full implementation is being carried out over the two year period. All students (approximately 500 students/year) taking chemistry courses are being impacted. Formal evaluation and assessment of the project will be carried out by an educational specialist.