Molecular cluster equilibrium geometry determination for global minima complexes' structures is a challenge in several scientific research fields. In the article e26060, Sebastianelli and Pereyra propose a method of investigation based on the FMO Analysis applied on atmospheric pre‐nucleation complexes and their constituents. The inter and intra‐molecular HOMO/LUMO energy gap ΔE_HL is used as an investigation tool to select the initial molecular spatial arrangements. A relation between complexes ΔG_form and the ΔE_HL variations was found. It is believed that this research strategy can help reduce the algorithm steps of PES exploration, revealing aspects which are not intuitive, or even counterintuitive. DOI: 10.1002/qua.26060

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确定全局最小配合物结构的分子簇平衡几何结构是几个科学研究领域的挑战。Sebastianelli和Pereyra在e26060中提出了一种基于FMO分析的调查方法，该方法适用于大气预成核复合物及其成分。所述分子内帧间和HOMO / LUMO能隙ΔE _HL用作调查工具来选择初始分子的空间排列。络合物ΔG之间的关系_形式和ΔE _HL的变化被发现。相信这种研究策略可以帮助减少PES探索的算法步骤，揭示不直观甚至违反直觉的方面。DOI：10.1002 / qua.26060