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Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal-Organic Frameworks.
J Chem Theory Comput. 2021 May 11;17(5):3052-3064. doi: 10.1021/acs.jctc.0c01229. Epub 2021 Mar 19.
J Chem Theory Comput. 2021.
PMID: 33739834
Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks.
Hwang S, Gopalan A, Hovestadt M, Piepenbreier F, Chmelik C, Hartmann M, Snurr RQ, Kärger J.
Hwang S, et al. Among authors: gopalan a.
Molecules. 2018 Mar 15;23(3):668. doi: 10.3390/molecules23030668.
Molecules. 2018.
PMID: 29543777
Free PMC article.
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Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal-Organic Frameworks for Adsorption Applications.
Argueta E, Shaji J, Gopalan A, Liao P, Snurr RQ, Gómez-Gualdrón DA.
Argueta E, et al. Among authors: gopalan a.
J Chem Theory Comput. 2018 Jan 9;14(1):365-376. doi: 10.1021/acs.jctc.7b00841. Epub 2017 Dec 29.
J Chem Theory Comput. 2018.
PMID: 29227644
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