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Mannich bases of hydroxycoumarins: synthesis, DFT/QTAIM computational study and assessment of biological activity.
RSC Adv. 2021 Sep 22;11(50):31260-31271. doi: 10.1039/d1ra04611j. eCollection 2021 Sep 21.
RSC Adv. 2021.
PMID: 35496885
Free PMC article.
New paths of cyanogenesis from enzymatic-promoted cleavage of β-cyanoglucosides are suggested by a mixed DFT/QTAIM approach.
Díaz-Sobac R, Vázquez-Luna A, Rivadeneyra-Domínguez E, Rodríguez-Landa JF, Guerrero T, Durand-Niconoff JS.
Díaz-Sobac R, et al. Among authors: durand niconoff js.
J Mol Model. 2019 Sep 3;25(9):295. doi: 10.1007/s00894-019-4170-9.
J Mol Model. 2019.
PMID: 31478108
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Structure, vibrational analysis, and insights into host-guest interactions in as-synthesized pure silica ITQ-12 zeolite by periodic B3LYP calculations.
Zicovich-Wilson CM, San-Román ML, Camblor MA, Pascale F, Durand-Niconoff JS.
Zicovich-Wilson CM, et al. Among authors: durand niconoff js.
J Am Chem Soc. 2007 Sep 19;129(37):11512-23. doi: 10.1021/ja0730361. Epub 2007 Aug 25.
J Am Chem Soc. 2007.
PMID: 17718565
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