Integration of Computers into the Undergraduate Chemistry Curriculum

计算机广泛应用于问题解决、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、结构或过渡态的最小能量计算等领域。为了给我们的本科生提供计算机方面的实践经验，我们将计算机课程和实践整合到本科化学课程中。大一化学课程的实验包括化合价理论和轨道干扰可视化。大二课程，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，最低能有机结构的计算，过渡态，反应机理的可视化，复杂分子的设计。在大三，物理化学II演示了化学现象的计算机建模。大四教授基本电子电路与计算机接口的计算机模拟、红外与核磁共振光谱的计算机模拟、色谱分离。一门关于超分子化学的新课程正在开设中。据估计，每年将有超过4000名本科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.