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中文摘要：
金属-有机骨架材料（metal-organic frameworks，MOFs）是一种新型纳米多孔材料，独特的结构特征使其在储气、分离、催化、生物化学及制药等领域具有广阔的潜在应用价值。本文综述了计算化学方法在探索MOF材料结构-性能关系方面的研究进展，并着重介绍了本研究室在此方面的研究成果。
英文摘要：
Metal-organic frameworks （MOFs） are a new family of nanoporous materials that have shown potential applications in many areas, such as adsorption, separation, catalysis, biochemistry, and pharmacy, due to their unique structural characteristics. In this paper, the progress in applying the methods of computational chemistry to studying MOFs＇ structure-property relationships is reviewed, and particular attention is paid to the work carried out in the authors＇ laboratory.
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