中文摘要：

本文先简要介绍近几年国内在理论化学领域所取得的若干重要进展，包括在相对论量子化学、多参考态电子相关方法、气相分子反应动力学、激发态结构与动态过程、光化学反应过程的理论计算、大分子体系线性标度理论、从头算价键理论、新的密度泛函理论、固体表面催化过程、功能材料理论等领域所取得的成就。然后，本文介绍了理论化学及其交叉学科在有机功能材料，特别是在预测有机太阳能电池能量转换效率与理论设计方面的应用，这与社会的可持续发展密切相关。

英文摘要：

We first give a brief summary on the progress of theoretical chemistry in China, including advances in relativistic quantum chemistry, multi-references electronic structure theory, gas-phase molecular reaction quantum dynamics, excited state structure and its dynamic processes, computational photo-chemistry, linear scaling electronic structure theory, ab initio valence bond theory, new and more accurate density functionals for various interactions, surface catalytic reaction theory, and in theoretical studies for functional materials, etc. We then present an example of application of theoretical chemistry to the prediction of power conversion efficiency of the solar cells, an issue closely related to the sustainable developments.