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Combined Deep Learning and Classical Potential Approach for Modeling Diffusion in UiO-66.
J Chem Theory Comput. 2022 Jun 14;18(6):3593-3606. doi: 10.1021/acs.jctc.2c00010. Epub 2022 Jun 2.
J Chem Theory Comput. 2022.
PMID: 35653218
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations.
Wardzala JJ, King DS, Ogunfowora L, Savoie B, Gagliardi L.
Wardzala JJ, et al.
ACS Cent Sci. 2024 Mar 27;10(4):833-841. doi: 10.1021/acscentsci.3c01559. eCollection 2024 Apr 24.
ACS Cent Sci. 2024.
PMID: 38680571
Free PMC article.
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Calculation of Self, Corrected, and Transport Diffusivities of Isopropyl Alcohol in UiO-66.
Mhatre CV, Wardzala JJ, Shukla PB, Agrawal M, Johnson JK.
Mhatre CV, et al. Among authors: wardzala jj.
Nanomaterials (Basel). 2023 Jun 2;13(11):1793. doi: 10.3390/nano13111793.
Nanomaterials (Basel). 2023.
PMID: 37299696
Free PMC article.
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