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（1）分子电子结构性质

微观的分子电子结构性质是决定有机光电机制和性能的基础。本课题组研究内容之一是发展精确的电子结构计算方法，准确表征有机功能材料中分子能级、激发态结构和电子相互作用等微观分子性质。

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（2）分子自组装过程和聚集态结构

分子聚集态结构为电荷和激发态提供周围环境和运动网络，对有机光电性能产生重要影响。本课题组研究内容之二是发展可靠的分子动力学方法，仿真模拟揭示分子自组装过程和聚集态结构。

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（3）电荷和激发态动力学与光电机制和性能

本课题组研究内容之三是发展多尺度的计算方法，基于聚集态结构和微观分子电子性质，模拟电荷和激发态的动力学过程，揭示有机光电的内在机理，阐明分子结构与有机光电性能之间的关系。

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代表性论文：

1.   The Key Descriptors for Predicting the Exciton Binding Energy of Organic Photovoltaic Materials
Zhu, Lingyun; Huang, Miaofei; Han, Guangchao; Wei, Zhixiang*; Yi, Yuanping*
Angewandte Chemie International Edition, 2025, 64(1): e202413913

2.   The critical role of energetic fluctuations in charge separation for efficient molecular doping of organic semiconductors
Zeng, Yan; Han, Guangchao; Yi, Yuanping*
Science China Chemistry, 2024, 67(11): 3675-3680

3.   Efficient and Accurate Estimation of Electronic Polarization Energies for Organic Semiconductors: An Embedding Charge Quantum Mechanics/Continuum Dielectric Model
Hu, Taiping; Han, Guangchao; Guo, Yuan; Yu, Kuang; Yi, Yuanping*
Journal of Chemical Theory and Computation, 2024, 20(12): 5115-5121

4.   Molecular Insight into Efficient Charge Generation in Low-Driving-Force Nonfullerene Organic Solar Cells
Han, Guangchao; Yi, Yuanping*
Accounts of Chemical Research, 2022, 55(6): 869-877

5.   Singlet-Triplet Energy Gap as a Critical Molecular Descriptor for Predicting Organic Photovoltaic Efficiency
Han, Guangchao; Yi, Yuanping*
Angewandte Chemie International Edition, 2022, 61(49): e202213953

6.   The Intrinsic Role of the Fusion Mode and Electron-Deficient Core in Fused-Ring Electron Acceptors for Organic Photovoltaics
Guo, Yuan; Han, Guangchao; Yi, Yuanping*
Angewandte Chemie International Edition, 2022, 61(30): e202205975

7.   Small Exciton Binding Energies Enabling Direct Charge Photogeneration Towards Low-Driving-Force Organic Solar Cells
Zhu, Lingyun; Zhang, Jianqi; Guo, Yuan; Yang, Chen; Yi, Yuanping*; Wei, Zhixiang*
Angewandte Chemie International Edition, 2021, 60(28): 15348-15353

8.   Reducing the Singlet-Triplet Energy Gap by End-Group π-π Stacking Toward High-Efficiency Organic Photovoltaics
Han, Guangchao; Hu, Taiping; Yi, Yuanping*
Advanced Materials, 2020, 32(22): 2000975

9.   Barrier-Free Charge Separation Enabled by Electronic Polarization in High-Efficiency Non-Fullerene Organic Solar Cells
Tu, Zeyi; Han, Guangchao; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2020, 11(7): 2585-2591

10.   Doping mechanisms of N-DMBI-H for organic thermoelectrics: hydrogen removal vs. hydride transfer
Zeng, Yan; Zheng, Wenyu; Guo, Yuan; Han, Guangchao; Yi, Yuanping*
Journal of Materials Chemistry A, 2020, 8(17): 8323-8328