| 1 |
Free Energy Profile of a Model Palladium Catalyzed Fluorination of Aryl Bromide with Cesium Fluoride
Pliego JR
Journal of Physical Chemistry A, 123(45), 9850, 2019 |
| 2 |
Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions
Dalessandro EV, Collin HP, Guimaraes LGL, Valle MS, Pliego JR
Journal of Physical Chemistry B, 121(20), 5300, 2017 |
| 3 |
A comprehensive theoretical investigation of the transition states and a proposed kinetic model for the cinchoninium ion asymmetric phase-transfer catalyzed alkylation reaction
Martins EF, Pliego JR
Journal of Molecular Catalysis A-Chemical, 417, 192, 2016 |
| 4 |
CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS
Silva NM, Deglmann P, Pliego JR
Journal of Physical Chemistry B, 120(49), 12660, 2016 |
| 5 |
Amphiphilic niobium oxyhydroxide as a hybrid catalyst for sulfur removal from fuel in a biphasic system
de Oliveira LCA, Costa NT, Pliego JR, Silva AC, de Souza PP, Patricio PSD
Applied Catalysis B: Environmental, 147, 43, 2014 |
| 6 |
Theoretical Prediction of pK(a) in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines
Miguel ELM, Silva PL, Pliego JR
Journal of Physical Chemistry B, 118(21), 5730, 2014 |
| 7 |
Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach
Pliego JR, Miguel ELM
Journal of Physical Chemistry B, 117(17), 5129, 2013 |
| 8 |
Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways
da Silva PL, Guimaraes L, Pliego JR
Journal of Physical Chemistry B, 117(21), 6487, 2013 |
| 9 |
New insights on reaction pathway selectivity promoted by crown ether phase-transfer catalysis: Model ab initio calculations of nucleophilic fluorination
Pliego JR, Riveros JM
Journal of Molecular Catalysis A-Chemical, 363, 489, 2012 |
| 10 |
Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation
de Lima GF, Pliego JR, Duarte HA
Chemical Physics Letters, 518, 61, 2011 |
