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Journal of Molecular Modeling|February 16, 2018
Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibriaFernando M Lisboa, Josefredo R PliegoJournal of Molecular Modeling|May 21, 2022
SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorinationFernando M Lisboa, Josefredo R PliegoOrganic & Biomolecular Chemistry|March 24, 2018
Potassium fluoride activation for the nucleophilic fluorination reaction using 18-crown-6, [2.2.2]-cryptand, pentaethylene glycol and comparison with the new hydro-crown scaffold: a theoretical analysisJosefredo R PliegoOrganic & Biomolecular Chemistry|February 8, 2021
The role of intermolecular forces in ionic reactions: the solvent effect, ion-pairing, aggregates and structured environmentJosefredo R PliegoPhysical Chemistry Chemical Physics : PCCP|October 30, 2010
Chemical reactions inside structured nano-environment: S(N)2 vs. E2 reactions for the F(-) + CH(3)CH(2)Cl systemJosefredo R PliegoThe Journal of Physical Chemistry. B|December 23, 2008
First solvation shell effects on ionic chemical reactions: new insights for supramolecular catalysisJosefredo R PliegoJournal of Computational Chemistry|October 1, 2024
Theoretical design of new ligands to boost reaction rate and selectivity in palladium-catalyzed aromatic fluorinationJosefredo R PliegoThe Journal of Chemical Physics|July 24, 2017
Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ionsJosefredo R PliegoOrganic & Biomolecular Chemistry|April 25, 2006
Regioselective organocatalysis: a theoretical prediction of the selective rate acceleration of the SN2 reaction between an acetate ion and primary alkyl chlorides in DMSO solutionJosefredo R PliegoPhysical Chemistry Chemical Physics : PCCP|May 13, 2020
Theoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-Michael addition reactionJosefredo R PliegoPageof 4