Using high-quality, atomic point charges for metal-organic frameworks to enable high-throughput screening of materials for contaminant removal from methane

被引:0
|
作者
Nazarian, Dalar [2 ]
Ganesh, Panchapakesan [3 ]
Camp, Jeffrey [2 ]
Sholl, David [1 ]
机构
[1] Georgia Inst Tech, Atlanta, GA USA
[2] Georgia Inst Technol, Biomol & Chem Engn, Atlanta, GA 30332 USA
[3] Oak Ridge Natl Lab, CNMS, MS 6494, Oak Ridge, TN USA
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
379
引用
收藏
页数:1
相关论文
共 50 条
  • [1] A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks
    Nazarian, Dalar
    Camp, Jeffrey S.
    Sholl, David S.
    CHEMISTRY OF MATERIALS, 2016, 28 (03) : 785 - 793
  • [2] High-throughput computational screening of metal-organic frameworks
    Colon, Yamil J.
    Snurr, Randall Q.
    CHEMICAL SOCIETY REVIEWS, 2014, 43 (16) : 5735 - 5749
  • [3] High-Throughput Computational Screening of Metal-Organic Frameworks for the Separation of Methane from Ethane and Propane
    Ponraj, Yadava Krishnan
    Borah, Bhaskarjyoti
    JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (03): : 1839 - 1854
  • [4] High-throughput screening of metal-organic frameworks for hydrogen purification
    Wang, Shihui
    Cheng, Min
    Luo, Lei
    Ji, Xu
    Liu, Chong
    Bi, Kexin
    Zhou, Li
    CHEMICAL ENGINEERING JOURNAL, 2023, 451
  • [5] High-throughput screening of metal-organic frameworks for water harvesting from air
    Wang, Miao
    Yu, Faquan
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2021, 624
  • [6] High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity
    Islamov, Meiirbek
    Babaei, Hasan
    Anderson, Ryther
    Sezginel, Kutay B.
    Long, Jeffrey R.
    McGaughey, Alan J. H.
    Gomez-Gualdron, Diego A.
    Wilmer, Christopher E.
    NPJ COMPUTATIONAL MATERIALS, 2023, 9 (01)
  • [7] Research Progress of High-throughput Computational Screening of Metal-Organic Frameworks
    Liu Zhilu
    Li Wei
    Liu Hao
    Zhuang Xudong
    Li Song
    ACTA CHIMICA SINICA, 2019, 77 (04) : 323 - 339
  • [8] High-Throughput Computational Screening of Metal-Organic Frameworks for Thiol Capture
    Qiao, Zhiwei
    Xu, Qisong
    Cheetham, Anthony K.
    Jiang, Jianwen
    JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (40): : 22208 - 22215
  • [9] High-throughput generation and screening of metal-organic frameworks for adsorption applications
    Wilmer, Christopher E.
    Sikora, Benjamin J.
    Colon, Yamil J.
    Kim, Ki Chul
    Fairen-Jimenez, David
    Greenfield, Michael L.
    Snurr, Randall Q.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244
  • [10] High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity
    Meiirbek Islamov
    Hasan Babaei
    Ryther Anderson
    Kutay B. Sezginel
    Jeffrey R. Long
    Alan J. H. McGaughey
    Diego A. Gomez-Gualdron
    Christopher E. Wilmer
    npj Computational Materials, 9