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Stereochemically consistent reaction mapping and identification of multiple reaction mechanisms through integer linear optimization.
J Chem Inf Model. 2012 Jan 23;52(1):84-92. doi: 10.1021/ci200351b. Epub 2011 Dec 13.
J Chem Inf Model. 2012.
PMID: 22098204
Computational characterization of zeolite porous networks: an automated approach.
First EL, Gounaris CE, Wei J, Floudas CA.
First EL, et al.
Phys Chem Chem Phys. 2011 Oct 14;13(38):17339-58. doi: 10.1039/c1cp21731c. Epub 2011 Aug 31.
Phys Chem Chem Phys. 2011.
PMID: 21881655
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Predictive framework for shape-selective separations in three-dimensional zeolites and metal-organic frameworks.
First EL, Gounaris CE, Floudas CA.
First EL, et al.
Langmuir. 2013 May 7;29(18):5599-608. doi: 10.1021/la400547a. Epub 2013 Apr 26.
Langmuir. 2013.
PMID: 23617929
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Cost-effective CO2 capture based on in silico screening of zeolites and process optimization.
Hasan MM, First EL, Floudas CA.
Hasan MM, et al. Among authors: first el.
Phys Chem Chem Phys. 2013 Oct 28;15(40):17601-18. doi: 10.1039/c3cp53627k.
Phys Chem Chem Phys. 2013.
PMID: 24037279
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Estimation of diffusion anisotropy in microporous crystalline materials and optimization of crystal orientation in membranes.
Gounaris CE, First EL, Floudas CA.
Gounaris CE, et al. Among authors: first el.
J Chem Phys. 2013 Sep 28;139(12):124703. doi: 10.1063/1.4821583.
J Chem Phys. 2013.
PMID: 24089791
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