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

由于分子力学、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等基于计算机的方法在学术界和工业界的研究人员中越来越受欢迎，因此在本科阶段引入这些方法，无论是在概念上还是在实践上，都变得越来越重要。购置两台高速计算机工作站可以调整高年级化学课程，以便为所有化学专业的学生介绍这些方法。本项目通过(1)修改现有课程，(2)开发一套相互关联且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范围的认识。本课程将通过在适当的会议和出版物上的介绍，向化学教育界介绍本项目所改进的课程。*

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. *