H2-COF-functionalization project

Cite as

@article{
    doi:10.1021/acsami.4c11953,
    author = {Chen, Yu and Zhao, Guobin and Yoon, Sunghyun and Habibi, Parsa and Hong, Chang Seop and Li, Song and Moultos, Othonas A. and Dey, Poulumi and Vlugt, Thijs J. H. and Chung, Yongchul G.},
    title = {Computational Exploration of Adsorption-Based Hydrogen Storage in Mg-Alkoxide Functionalized Covalent-Organic Frameworks (COFs): Force-Field and Machine Learning Models},
    journal = {ACS Applied Materials \& Interfaces},
    volume = {16},
    number = {45},
    pages = {61995-62009},
    year = {2024},
    doi = {10.1021/acsami.4c11953},
    note ={PMID: 39475372},
    URL = {https://doi.org/10.1021/acsami.4c11953},
    eprint = {https://doi.org/10.1021/acsami.4c11953}
}

Contact:

• Corresponding： [email protected] (Prof. Chung)
• DFT calculation, force field fitting and High-throughput screening: [email protected] (Yu Chen)
• Models construction and Machine learning: [email protected] (Guobin Zhao)