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13 C NMR as an analytical tool for the detection of carbonic acid and pKa determination.
Magn Reson Chem. 2024 Feb;62(2):114-120. doi: 10.1002/mrc.5430. Epub 2024 Jan 23.
Magn Reson Chem. 2024.
PMID: 38258899
Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations.
Obeid G, Moraes GO, Penna TC, Schenberg LA, Ducati LC, Correra TC.
Obeid G, et al. Among authors: schenberg la.
J Chem Phys. 2023 Feb 7;158(5):054306. doi: 10.1063/5.0134003.
J Chem Phys. 2023.
PMID: 36754805
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Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives.
Abdullayev Y, Karimova N, Schenberg LA, Ducati LC, Autschbach J.
Abdullayev Y, et al. Among authors: schenberg la.
Phys Chem Chem Phys. 2023 Mar 22;25(12):8624-8630. doi: 10.1039/d2cp05877d.
Phys Chem Chem Phys. 2023.
PMID: 36891907
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Inquiring 199Hg NMR Parameters by Combining Ab Initio Molecular Dynamics and Relativistic NMR Calculations.
Schenberg LA, Ducati LC, Autschbach J.
Schenberg LA, et al.
Inorg Chem. 2024 Jan 29;63(4):2082-2089. doi: 10.1021/acs.inorgchem.3c03878. Epub 2024 Jan 11.
Inorg Chem. 2024.
PMID: 38207278
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Molecular dynamics and NMR reveal the coexistence of H-bond-assisted and through-space JFH coupling in fluorinated amino alcohols.
Chiari C, Batista PR, Viesser RV, Schenberg LA, Ducati LC, Linclau B, Tormena CF.
Chiari C, et al. Among authors: schenberg la.
Org Biomol Chem. 2024 Mar 27;22(13):2580-2595. doi: 10.1039/d4ob00049h.
Org Biomol Chem. 2024.
PMID: 38441115
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