A large-scale screening of metal-organic frameworks for iodine capture combining molecular simulation and machine learning
Min Cheng, Zhiyuan Zhang, Shihui Wang, Kexin Bi, Kong‐Qiu Hu, Zhongde Dai, Yiyang Dai, Chong Liu, Li Zhou, Xu Ji, Wei‐Qun Shi
Topics & Concepts
Metal-organic frameworkRanking (information retrieval)Computer scienceAdsorptionGrand canonical ensembleIodineScale (ratio)Monte Carlo methodArtificial intelligenceChemistryPhysicsOrganic chemistryMathematicsQuantum mechanicsStatisticsMetal-Organic Frameworks: Synthesis and ApplicationsCovalent Organic Framework ApplicationsRadioactive element chemistry and processing