New computational methods for chemistry and materials research

理论化学发展了描述化学过程的理论，并利用功能强大的计算机求解在这些理论中出现的数学方程。理论化学的目标是在不进行实际实验的情况下预测物质的行为。由于这种方法不需要昂贵的实验室设备，而且在许多情况下比实验更快地给出答案，它已经成为化学和生物研究的主要参与者，特别是在设计具有宝贵特性的新药和材料方面。随着越来越多的科学家依赖计算化学来预测和理解物质的性质，对更好的理论和更快的算法的需求将继续增加。这项研究计划致力于开发这样的工具，并将它们应用于现代化学问题。

Theoretical chemistry develops theories describing chemical processes and solves mathematical equations arising in these theories by using powerful computers. The goal of theoretical chemistry is to predict how substances behave without carrying out actual experiments. Because this approach does not require expensive laboratory equipment and in many cases gives the answer faster than experiment, it has become a major player in chemical and biological research, especially in designing new drugs and materials with valuable properties. As more and more scientists rely on computational chemistry to predict and understand properties of matter, demand for better theories and faster algorithms will continue to increase. This research program focuses on developing such tools and applying them to problems of modern chemistry.