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Single-Point Extrapolation to the Complete Basis Set Limit through Deep Learning.
J Chem Theory Comput. 2023 Jul 25;19(14):4474-4483. doi: 10.1021/acs.jctc.2c01298. Epub 2023 May 16.
J Chem Theory Comput. 2023.
PMID: 37192428
Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning.
Unzueta PA, Greenwell CS, Beran GJO.
Unzueta PA, et al.
J Chem Theory Comput. 2021 Feb 9;17(2):826-840. doi: 10.1021/acs.jctc.0c00979. Epub 2021 Jan 11.
J Chem Theory Comput. 2021.
PMID: 33428408
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Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems.
Unzueta PA, Beran GJO.
Unzueta PA, et al.
J Comput Chem. 2020 Oct 5;41(26):2251-2265. doi: 10.1002/jcc.26388. Epub 2020 Aug 4.
J Comput Chem. 2020.
PMID: 32748418
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Improving the accuracy of solid-state nuclear magnetic resonance chemical shift prediction with a simple molecular correction.
Dračínský M, Unzueta P, Beran GJO.
Dračínský M, et al.
Phys Chem Chem Phys. 2019 Jul 10;21(27):14992-15000. doi: 10.1039/c9cp01666j.
Phys Chem Chem Phys. 2019.
PMID: 31237586
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