Integration of Computers into the Undergraduate Chemistry Curriculum

计算机被广泛应用于问题求解、光谱模拟、轨道和反应路径的可视化、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。为了给本科生提供计算机实践经验，我们正在将计算机程序和实践整合到我们的本科化学课程中。一年级化学课程中的实验包括价态理论和轨道干扰的可视化。二年级，有机化学实验室和普通有机化学实验室，重点是1H和13C核磁共振谱的模拟，最低能量有机结构的计算，过渡态，反应机理的可视化，以及复杂分子的设计。在初二，物理化学II演示了化学现象的计算机模拟。在高年级，讲授基本电子电路和计算机接口的计算机模拟，红外和核磁共振光谱的计算机模拟，以及色谱分离。一门关于超分子化学的新课程正在开发中。据估计，我们本科项目每年将有超过4000名学生受到拟议项目的影响。

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.