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Josefredo R. Pliego Jr.
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The cluster-continuum model for the calculation of the solvation free energy of ionic species
JR Pliego, JM Riveros
The Journal of Physical Chemistry A 105 (30), 7241-7247, 2001
5042001
Theoretical calculation of p K a using the cluster-continuum model
JR Pliego, JM Riveros
The Journal of Physical Chemistry A 106 (32), 7434-7439, 2002
3992002
Gibbs energy of solvation of organic ions in aqueous and dimethyl sulfoxide solutions
JR Pliego Jr, JM Riveros
Physical Chemistry Chemical Physics 4 (9), 1622-1627, 2002
2562002
Thermodynamic cycles and the calculation of pKa
JR Pliego Jr
Chemical Physics Letters 367 (1-2), 145-149, 2003
2202003
Ionization of Organic Acids in Dimethyl Sulfoxide Solution: A Theoretical Ab Initio Calculation of the p K a Using a New Parametrization of the Polarizable Continuum Model
GI Almerindo, DW Tondo, JR Pliego
The Journal of Physical Chemistry A 108 (1), 166-171, 2004
1572004
New values for the absolute solvation free energy of univalent ions in aqueous solution
JR Pliego Jr, JM Riveros
Chemical Physics Letters 332 (5-6), 597-602, 2000
1472000
Mechanism of the piperidine-catalyzed Knoevenagel condensation reaction in methanol: the role of iminium and Enolate ions
EV Dalessandro, HP Collin, LGL Guimarães, MS Valle, JR Pliego Jr
The Journal of Physical Chemistry B 121 (20), 5300-5307, 2017
1002017
Hybrid discrete‐continuum solvation methods
JR Pliego Jr, JM Riveros
Wiley Interdisciplinary Reviews: Computational Molecular Science, e1440, 2019
892019
Parametrization of the PCM model for calculating solvation free energy of anions in dimethyl sulfoxide solutions
JR Pliego Jr, JM Riveros
Chemical physics letters 355 (5-6), 543-546, 2002
812002
A Theoretical Analysis of the Free‐Energy Profile of the Different Pathways in the Alkaline Hydrolysis of Methyl Formate In Aqueous Solution
JR Pliego Jr, JM Riveros
Chemistry-A European Journal 8 (8), 1945-1953, 2002
792002
Basic hydrolysis of formamide in aqueous solution: a reliable theoretical calculation of the activation free energy using the cluster-continuum model
JR Pliego Jr
Chemical physics 306 (1-3), 273-280, 2004
732004
Ab initio study of the hydroxide ion–water clusters: An accurate determination of the thermodynamic properties for the processes nH2O+ OH−→ HO−(H2O) n (n= 1–4)
JR Pliego Jr, JM Riveros
The Journal of Chemical Physics 112 (9), 4045-4052, 2000
712000
Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale
NF Carvalho, JR Pliego
Physical Chemistry Chemical Physics 17 (40), 26745-26755, 2015
682015
Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study
E Westphal, JR Pliego Jr
The Journal of chemical physics 123 (7), 074508, 2005
672005
Theoretical Prediction of p K a in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines
ELM Miguel, PL Silva, JR Pliego
The Journal of Physical Chemistry B 118 (21), 5730-5739, 2014
652014
Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach
JR Pliego Jr, ELM Miguel
The Journal of Physical Chemistry B 117 (17), 5129-5135, 2013
622013
Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways
PL da Silva, L Guimarães, JR Pliego Jr
The Journal of Physical Chemistry B 117 (21), 6487-6497, 2013
612013
On the calculation of the absolute solvation free energy of ionic species: application of the extrapolation method to the hydroxide ion in aqueous solution
JR Pliego, JM Riveros
The Journal of Physical Chemistry B 104 (21), 5155-5160, 2000
602000
How Accurate is the SMD Model for Predicting Free Energy Barriers for Nucleophilic Substitution Reactions in Polar Protic and Dipolar Aprotic Solvents?
ELM Miguel, CIL Santos, CM Silva, JR Pliego Jr
J. Braz. Chem. Soc., 2016
582016
Intramolecular catalysis of phosphodiester hydrolysis by two imidazoles
ES Orth, TAS Brandao, BS Souza, JR Pliego, BG Vaz, MN Eberlin, ...
Journal of the American Chemical Society 132 (24), 8513-8523, 2010
582010
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