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
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2016年 / 251卷
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
  • [11] High-throughput screening of Metal-Organic frameworks for helium recovery from natural gas
    V. Grenev, Ivan
    Gavrilov, Vladimir Yu
    MICROPOROUS AND MESOPOROUS MATERIALS, 2024, 368
  • [12] 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
  • [13] Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals
    Chung, Yongchul G.
    Camp, Jeffrey
    Haranczyk, Maciej
    Sikora, Benjamin J.
    Bury, Wojciech
    Krungleviciute, Vaiva
    Yildirim, Taner
    Farha, Omar K.
    Sholl, David S.
    Snurr, Randall Q.
    CHEMISTRY OF MATERIALS, 2014, 26 (21) : 6185 - 6192
  • [14] High-Throughput Screening of Metal-Organic Frameworks for CO2 Separation
    Han, Sangil
    Huang, Yougui
    Watanabe, Taku
    Dai, Ying
    Walton, Krista S.
    Nair, Sankar
    Sholl, David S.
    Meredith, J. Carson
    ACS COMBINATORIAL SCIENCE, 2012, 14 (04) : 263 - 267
  • [15] Machine Learning Accelerated High-Throughput Computational Screening of Metal-Organic Frameworks
    Li, Wei
    Liang, Tiangui
    Lin, Yuanchuang
    Wu, Weixiong
    Li, Song
    PROGRESS IN CHEMISTRY, 2022, 34 (12) : 2619 - 2637
  • [16] High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene
    Pramudya, Yohanes
    Bonakala, Satyanarayana
    Antypov, Dmytro
    Bhatt, Prashant M.
    Shkurenko, Aleksander
    Eddaoudi, Mohamed
    Rosseinsky, Matthew J.
    Dyer, Matthew S.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 22 (40) : 23073 - 23082
  • [17] High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage at Cryogenic Temperature
    Bobbitt, N. Scott
    Chen, Jiayi
    Snurr, Randall Q.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (48): : 27328 - 27341
  • [18] Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening
    Ahmad, Momin
    Luo, Yi
    Woell, Christof
    Tsotsalas, Manuel
    Schug, Alexander
    MOLECULES, 2020, 25 (21):
  • [19] Formaldehyde Adsorption Performance of Selected Metal-Organic Frameworks from High-throughput Computational Screening
    Bian Lei
    Li Wei
    Wei Zhenzhen
    Liu Xiaowei
    Li Song
    ACTA CHIMICA SINICA, 2018, 76 (04) : 303 - 310
  • [20] Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications
    Argueta, Edwin
    Shaji, Jeena
    Gopalan, Arun
    Liao, Peilin
    Snurr, Randall Q.
    Gomez-Gualdron, Diego A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (01) : 365 - 376
12345