Utilization of High-Performance Graphics Computers in the Undergraduate Chemistry Curriculum

由于基于计算机的方法，如分子力学，分子动力学，蒙特卡罗技术，计算反应动力学和计算量子力学继续在学术界和工业界的研究人员中越来越受欢迎，在本科阶段引入这些方法在概念和实践中变得越来越重要。购置两台高速计算机工作站，允许对高年级化学课程进行调整，以便为所有化学专业的学生介绍这些方法。 该项目通过（1）修改现有课程，（2）开发一套相互关联和以计算为导向的独立学习课程选项，以及（3）为本科生研究机会提供计算支持，增强了本科生的化学体验。该项目的实施提高了所有化学专业学生对适用于化学问题的计算方法的认识。在课程中开发的课程改进项目将通过在适当的会议和出版物上的介绍传达给化学教育界。 *

Since computer-based methods such as molecular mechanics, molecular dynamics, Monte Carlo techniques, computational reaction dynamics and computational quantum mechanics continue to grow in popularity among researchers both in academia and industry, it is becoming more important to introduce these methods, both in concept and in practice, at the undergraduate level. Acquisition of two high-speed computer workstations is permitting an adjustment to the upper-division chemistry curriculum so as to include introductions to these methods for all chemistry majors. This project enhances the undergraduate chemistry experience through (1) modification of existing courses, (2) development of a suite of interconnected and computationally oriented independent study course options, and (3) computational support for undergraduate research opportunities. Implementation of this project is raising the appreciation of all chemistry majors for the range of computational methods applicable to chemical problems. Curricular enhancements developed in the course the project will be communicated to the chemical education community through presentations at appropriate meetings and publications. *