Molecular properties and interactions

材料科学和化学关注的是为社会使用的新材料的设计和特性。传统上，这是通过实验工作完成的。另一种方法是利用基于理论的计算模型进行预测。这项研究涉及预测分子的性质和分子对之间的相互作用，使用混合的理论和计算工作。理论和计算工作有许多优点。它使我们能够考虑在实验室中可能尚未分离的分子，以及在实验室中可能不易获得的条件下的分子。它使我们能够研究分子，而不必担心实验室事故和环境危害。最近计算机技术的巨大进步使得在某些情况下，计算机建模比类似的实验工作成本更低。最重要的是，它帮助我们理解分子的行为和性质。当然，理论工作是有局限性的。理论预测的准确性受到其所依据的模型质量的限制。因此，这类工作依赖于一个反馈循环，包括对实验的交叉检查和随后的模型或实验的改进或重新设计。

Materials science and chemistry are concerned with the design and characterization of novel materials for use by society. Traditionally, this is done by experimental work. Another approach is to make predictions using computational models based on theory. This research concerns predictions of the properties of molecules and interactions between pairs of molecules using a mixture of theoretical and computational work. There are many advantages to theoretical and computational work. It allows us to consider molecules that may not yet have been isolated in a laboratory, and under conditions that may not be easily attainable in a laboratory. It allows us to study molecules without fear of laboratory accidents and environmental hazards. The enormous advances made recently in computer technology allows, in some cases, computer modelling to be carried out more cheaply than analogous experimental work. Most importantly, it helps us understand the behavior and properties of molecules. Of course, there are limitations to theoretical work. The accuracy of theoretical predictions is limited by the quality of the models it is based upon. Thus this sort of work depends on a feedback loop involving cross-checking against experiment and subsequent refinement or redesign of the models or experiments.