I) Batista, P. R.; Karas, L. J.; Viesser, Renan V.; De Oliveira, C. C.; Brown M. G.; Tormena, C. F.; Rittner, R.; Ducati, L. C.; De Oliveira, P. R.; Dealing With Hydrogen Bonding on the Conformational Preference of 1,3-Aminopropanols: Experimental and Molecular Dynamics Approaches. Journal of Physical Chemistry A, v. 123, 8583-8594, 2019.
II) Philips, A.; Marchenko, A.; Ducati, L. C.; Autschbach, J.; Quadrupolar 14N NMR Relaxation from Force-Field and Ab-Initio Molecular Dynamics in Different Solvents. Journal of Chemical Theory and Computation, v. 15, 509-519, 2018.
III) Viesser, R. V.; Ducati, L. C.; Tormena, C. F.; Autschbach, J.; The unexpected roles of σ and π orbitals in electron donor and acceptor group effects on the 13C NMR chemical shifts in substituted benzenes. Chemical Science, v. 8, 6570-6576, 2017.
IV) Surbella, R. G.; Ducati, L. C.; Pellegrini, K. L.; McNamara, B. K.; Autschbach, J.; Schwantes, J. M.; Cahill, C. L.; Transuranic Hybrid Materials: Crystallographic and Computational Metrics of Supramolecular Assembly. Journal of The American Chemical Society, 139, 10843-10855, 2017.
V) Ducati, L. C.; Marchenko, A.; Autschbach, J.; NMR J-Coupling Constants of Tl−Pt Bonded Metal Complexes in Aqueous Solution: Ab Initio Molecular Dynamics and Localized Orbital Analysis; Journal Inorganic Chemistry, v. 55, 12011-12023, 2016.
VI) Abdullayev,Y.;Abbasov,V.;Ducati,L.C.;Talybov,A.;Autschbach, Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4], Journal ChemistryOpen, v. 5, 460-469, 2016.
VII) Viesser, R. V.; Ducati, L. C.; Autschbach, J.; Tormena, C. F.; NMR Spin-Spin Coupling Constants: Bond angle dependence of the sign and magnitude of the vicinal J coupling, PCCP. Physical Chemistry Chemical Physics, v. 18, p. 24119-24128, 2016.
