For organic photovoltaics to become highly efficient and commercially viable, it is important to understand how molecular structures influence devices performance. A detailed structure-performance analysis is presented on molecular-scale based on corrected-models molecular dynamics simulations and density functional theory calculations.

中文翻译：

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计算有机太阳能电池的结构-性能关系

为了使有机光伏变得高效和商业可行，重要的是要了解分子结构如何影响器件性能。基于校正模型的分子动力学模拟和密度泛函理论计算，在分子尺度上进行了详细的结构性能分析。