ABSTRACT The rapid development of computational hardware and software, as well as the advances in new theoretical methodologies have allowed quantum chemistry, in particular density functional theory, to become a fundamental tool in polymer science to predict, rationalise, develop and characterise polymeric materials. Quantum chemistry is able to provide insight into molecular properties for both electronic ground and excited states, allowing the rationalisation and prediction of reaction paths to understand chemical reactivity, redox processes or optical band gaps, to mention some. This review provides an overview of the computational studies performed using quantum chemical methods that highlight the key contributions in the field of polymer science.

中文翻译：

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量子化学方法在高分子化学中的应用

摘要 计算硬件和软件的快速发展，以及新理论方法的进步，使得量子化学，特别是密度泛函理论，成为聚合物科学中预测、合理化、开发和表征聚合物材料的基本工具。量子化学能够深入了解电子基态和激发态的分子特性，从而可以合理化和预测反应路径，以了解化学反应性、氧化还原过程或光学带隙等。本综述概述了使用量子化学方法进行的计算研究，突出了聚合物科学领域的关键贡献。