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제123회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

2019년 2월 14일 15시 12분 51초
IND.P-75 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 19일 (금요일) 11:00~12:30
Industrial Chemistry
저자 및
Seulchan Lee, Yongchul Chung1,*
Pusan National University, Korea
1Division of Chemical and Biomolecular Engineering, Pusan National University, Korea
Metal-organic frameworks (MOFs) are a class of porous crystalline materials assembled from inorganic clusters and organic building blocks. MOFs generally has high porosity, large internal surface area, and often contains active sites that can be used for site-specific adsorption and catalysis. This properties make MOFs attractive platform materials for a number of applications such as gas storage, gas separation, catalysis and chemical sensing. Recently, with tens of thousands of structures synthesized and reported, it has become increasingly important to find well-performing structures among known structures using molecular simulations. In many cases, however, the experimental structure includes solvents molecules and partially occupied or disordered atoms, which can be a significant obstacle to performing calculations. To overcome this limiting point and accelerate discovering high-performing MOFs, Chung et al. created a database called the Computation-Ready, Experimental MOF database (CoRE MOF Database 2014) derived from structures deposited in the Cambridge Structural Database (CSD). CoRE MOF Database has been used in computationally-guided screening studies and materials discovery activities, enabling researchers to discover new utility for already existing MOFs quickly. The number of MOFs reported in the literature has seen rapid growth in recent years, it is important to update database continually. In this work, we report an update of the CoRE MOF 2014 Database, including more than 15,000 structures from several different sources (contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database, and a Web of Science search). In addition, value is added to the CoRE MOF database through new analyses that can speed up future nanoporous materials discovery activities, including open metal site detection and duplicate searches. Crystal structures (only for the subset that underwent significant changes during curation), pore analytics, and physical property data are included with the publicly available CoRE MOF 2019 database.