Visualization & Computation in the Undergraduate Chemistry Curriculum

化学（12）本项目建立分子建模设施，以多层次的方式实现可视化、分子建模和计算化学。所有在校内或校外学习化学的学生都可以使用这些设施。所需设备为一台SGI Origin 200服务器和两台SGI R5000 02工作站。(1)新生水平：分子建模被用作研究分子结构及其在性质确定中的作用的可视化工具。(2)大二水平：使用分子力学和半经验方法的简单计算来分析有机分子，以解释结构，反应性和反应机理。(3)初级水平：量子力学被用来理解不同层次（从头算、半经验、分子力学）计算的优缺点。(4)高级水平：分子模型被用作解释高级实验室序列和研究项目中实验中观察到的化学现象的理论基础。所使用的许多练习都是基于文献中的最新文章（化学教育杂志，化学教育家），这些文章是由NSF-ILI在一些本科院校的支持下开发的。许多国家已经在某种程度上进行了试点；在两年期间内正在全面执行。所有选修化学课程的学生（每年大约500名学生）都受到了影响。项目的正式评估和评估将由教育专家进行。

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.