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Creation of Polymer Datasets with Targeted Backbones for Screening of High-Performance Membranes for Gas Separation.
J Chem Inf Model. 2024 Feb 12;64(3):638-652. doi: 10.1021/acs.jcim.3c01232. Epub 2024 Jan 31.
J Chem Inf Model. 2024.
PMID: 38294781
Computational Screening of Physical Solvents for CO2 Pre-combustion Capture.
Shi W, Tiwari SP, Thompson RL, Culp JT, Hong L, Hopkinson DP, Smith K, Resnik K, Steckel JA, Siefert NS.
Shi W, et al. Among authors: steckel ja.
J Phys Chem B. 2021 Dec 16;125(49):13467-13481. doi: 10.1021/acs.jpcb.1c07268. Epub 2021 Nov 4.
J Phys Chem B. 2021.
PMID: 34734716
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Theoretical and experimental studies of CO2 and H2 separation using the 1-ethyl-3-methylimidazolium acetate ([emim][CH3COO]) ionic liquid.
Shi W, Myers CR, Luebke DR, Steckel JA, Sorescu DC.
Shi W, et al. Among authors: steckel ja.
J Phys Chem B. 2012 Jan 12;116(1):283-95. doi: 10.1021/jp205830d. Epub 2011 Dec 19.
J Phys Chem B. 2012.
PMID: 22129106
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Contribution of the acetate anion to CO2 solubility in ionic liquids: theoretical method development and experimental study.
Shi W, Thompson RL, Albenze E, Steckel JA, Nulwala HB, Luebke DR.
Shi W, et al. Among authors: steckel ja.
J Phys Chem B. 2014 Jul 3;118(26):7383-94. doi: 10.1021/jp502425a. Epub 2014 Jun 24.
J Phys Chem B. 2014.
PMID: 24927032
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Ab initio calculations of the interaction between CO2 and the acetate ion.
Steckel JA.
Steckel JA.
J Phys Chem A. 2012 Nov 29;116(47):11643-50. doi: 10.1021/jp306446d. Epub 2012 Nov 14.
J Phys Chem A. 2012.
PMID: 23102147
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Designing optimal core-shell MOFs for direct air capture.
Boone P, He Y, Lieber AR, Steckel JA, Rosi NL, Hornbostel KM, Wilmer CE.
Boone P, et al. Among authors: steckel ja.
Nanoscale. 2022 Nov 10;14(43):16085-16096. doi: 10.1039/d2nr03177a.
Nanoscale. 2022.
PMID: 36082903
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Understanding the mechanism of CO2 capture by 1,3 di-substituted imidazolium acetate based ionic liquids.
Mao JX, Steckel JA, Yan F, Dhumal N, Kim H, Damodaran K.
Mao JX, et al. Among authors: steckel ja.
Phys Chem Chem Phys. 2016 Jan 21;18(3):1911-7. doi: 10.1039/c5cp05713b. Epub 2015 Dec 21.
Phys Chem Chem Phys. 2016.
PMID: 26687108
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