Integration of Computers into the Undergraduate Chemistry Curriculum

计算机融入本科化学课程

• 批准号: 9851267
• 负责人: Duy Hua
• 金额: $ 1.74万
• 依托单位: Kansas State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-07-15 至 2001-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9851267&HistoricalAwards=false
• 关键词: Integration; Computers; into; Undergraduate; Chemistry

Computers are widely used in problem solving, spectrum simulation, visualization of orbitals and reaction pathways, design of complex molecules and self-assembly molecules, and calculation of the minimum energy of a structure or transition state. To provide our undergraduates with practical experience in computers, we are integrating computer programs and practice into our undergraduate chemistry curriculum. Experiments in freshman chemistry courses include valence theory and visualization of orbital interference. Sophomore classes, Organic Chemistry Laboratories and General Organic Chemistry Laboratory, focus on the simulation of 1H and 13C NMR spectra, calculation of lowest energy organic structures, transition states, visualization of reaction mechanisms, and design of complex molecules. In the Junior year, Physical Chemistry II demonstrates computer modeling of chemical phenomena. In the senior year, computer simulation of basic electronic circuits and computer interfacing, computer simulation of IR and NMR spectra, and chromatographic separation are taught. A new course on supramolecular chemistry is being developed. It is estimated that over 4,000 students annually in our undergraduate program will be affected by the proposed project.

计算机被广泛应用于解决问题、光谱模拟、轨道和反应途径的可视化、复杂分子和自组装分子的设计以及结构或过渡态的最小能量的计算。为了给我们的本科生提供计算机方面的实践经验，我们正在将计算机程序和实践融入我们的本科化学课程。大一化学课程的实验包括价理论和轨道干涉的可视化。大二课程，有机化学实验室和普通有机化学实验室，专注于1H和13 C NMR光谱的模拟，最低能量有机结构的计算，过渡态，反应机理的可视化和复杂分子的设计。在大三，物理化学II展示了化学现象的计算机建模。在高年级，教授基本电子电路和计算机接口的计算机模拟，IR和NMR光谱的计算机模拟以及色谱分离。一门新的超分子化学课程正在开发中。据估计，在我们的本科课程每年超过4,000名学生将受到拟议项目的影响。