Visualization & Computation in the Undergraduate Chemistry Curriculum

化学(12)这个项目建立了分子建模设施，以多层次的方法实现可视化、分子建模和计算化学。所有在校内外学习化学的学生都在使用这些设施。所需设备是一台SGI Origin 200服务器和两台SGI R5000 02工作站。这种多层次的方法有以下几个部分：(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：有机分子的分析使用简单的计算，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不同计算水平(从头计算、半经验计算、分子力学)的优势和劣势。(4)高级：分子模拟被用作解释高级实验室序列实验和研究项目中观察到的化学现象的理论基础。使用的许多练习都是基于最近的文献中的文章(化学教育杂志，化学教育者)，这是由于NSF-ILI在一些本科生机构的支持下开发的。许多已在某种程度上进行了试点；在两年期间正在全面实施。所有参加化学课程的学生(大约500人/年)都受到了影响。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.