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Bootstrap Embedding for Molecules.
Ye HZ, Ricke ND, Tran HK, Van Voorhis T. Ye HZ, et al. J Chem Theory Comput. 2019 Aug 13;15(8):4497-4506. doi: 10.1021/acs.jctc.9b00529. Epub 2019 Aug 5. J Chem Theory Comput. 2019. PMID: 31343878 Free PMC article.
Atom-Based Bootstrap Embedding For Molecules.
Ye HZ, Van Voorhis T. Ye HZ, et al. J Phys Chem Lett. 2019 Oct 17;10(20):6368-6374. doi: 10.1021/acs.jpclett.9b02479. Epub 2019 Oct 8. J Phys Chem Lett. 2019. PMID: 31578867
An N-Heterocyclic-Carbene-Derived Distonic Radical Cation.
Gallagher NM, Ye HZ, Feng S, Lopez J, Zhu YG, Van Voorhis T, Shao-Horn Y, Johnson JA. Gallagher NM, et al. Among authors: ye hz. Angew Chem Int Ed Engl. 2020 Mar 2;59(10):3952-3955. doi: 10.1002/anie.201915534. Epub 2020 Jan 30. Angew Chem Int Ed Engl. 2020. PMID: 31825136
51 results