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1

Thermodynamic cycles and the calculation of pKa

Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

2

Gibbs energy of solvation of organic ions in aqueous and dimethyl sulfoxide solutions

Pliego Jr, Josefredo R., Riveros, José M.

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 134 KB

english, 2002

3

The Gas-Phase Reaction Between Hydroxide Ion and Methyl Formate: A Theoretical Analysis of the Energy Surface and Product Distribution

Josefredo R. Pliego, Jr., José M. Riveros

Journal:

Chemistry - A European Journal

Year:

2001

Language:

english

File:

PDF, 212 KB

english, 2001

4

A Theoretical Analysis of the Free-Energy Profile of the Different Pathways in the Alkaline Hydrolysis of Methyl Formate In Aqueous Solution

Josefredo R. Pliego, Jr., José M. Riveros

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 165 KB

english, 2002

5

Searching for the ylide structure. An ab initio study of the H2O…CCl2 complex

Josefredo R. Pliego Jr., Wagner B. De Almeida

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 304 KB

english, 1996

6

Basic hydrolysis of formamide in aqueous solution: a reliable theoretical calculation of the activation free energy using the cluster-continuum model

Josefredo R. Pliego Jr.

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 356 KB

english, 2004

7

Chemisorption of SO2 on graphite surface: A theoretical ab initio and ideal lattice gas model study

Josefredo R. Pliego Jr., Stella M. Resende, Eduardo Humeres

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 294 KB

english, 2005

8

Reply to comment on: ‘Thermodynamic cycles and the calculation of pKa’ [Chem. Phys. Lett. 367 (2003) 145]

Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 141 KB

english, 2003

9

Rate acceleration of SN2 reactions through selective solvation of the transition state

Gizelle I. Almerindo, Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

10

Design of an organocatalyst for ion–molecule SN2 reactions: A new solvent effect on the reaction rate predicted by ab initio calculations

Josefredo R. Pliego Jr.

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

11

Parametrization of the PCM model for calculating solvation free energy of anions in dimethyl sulfoxide solutions

Josefredo R. Pliego Jr., José M. Riveros

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

12

Kinetics of the H2O+CCl2 reaction in gas phase and in solution by an insertion mechanism

Josefredo R Pliego Jr, Marcos A França, Wagner B De Almeida

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 102 KB

english, 1998

13

Ligand exchange ion–molecule reactions of simple silyl and germyl cations

Luciano A. Xavier, Josefredo R. Pliego Jr., José M. Riveros

Journal:

International Journal of Mass Spectrometry

Year:

2003

Language:

english

File:

PDF, 180 KB

english, 2003

14

Electronic spectra of the CH3CNCXY(X, Y=H, Cl) nitrile ylides: an ab initio multiconfigurational second-order quasidegenerate perturbation theory study

Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 139 KB

english, 2000

15

New values for the absolute solvation free energy of univalent ions in aqueous solution

Josefredo R Pliego Jr., José M Riveros

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 91 KB

english, 2000

16

Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation

Guilherme Ferreira de Lima, Josefredo R. Pliego Jr., Hélio Anderson Duarte

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 208 KB

english, 2011

17

Ab initioMP2 study of the HF ... ClF complex using various extended basis sets and bond functions

Josefredo R. Pliego Jr, Stella M. Resende, Wagner B. De Almeida

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1996

Language:

english

File:

PDF, 577 KB

english, 1996

18

Revisiting the reactions of nucleophiles with arenediazonium ions: dediazoniation of arenediazonium salts in aqueous and micellar solutions containing alkyl sulfates and alkanesulfonates and an ab initio analysis of the reaction pathway

Cuccovia, Iolanda M., da Silva, Marcia A., Ferraz, Helena M. C., Pliego, Jr., Josefredo R., Riveros, José M., Chaimovich, Hernan

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

2000

Language:

english

File:

PDF, 239 KB

english, 2000

19

Jacobsen’s Catalyst Interaction with Polydimethylsiloxane/Tetraethoxysilane Network and Solvent Molecules: Theoretical Design of a New Polymeric Membrane

Jr., Josefredo R. Pliego, Schiavon, Marco A.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.17 MB

english, 2008

20

Reaction of CCl2 with CH2NH and the formation of dipolar and biradical ylide structures

Pliego, Jr., Josefredo R., De Almeida, Wagner B.

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1997

Language:

english

File:

PDF, 109 KB

english, 1997

21

Absolute proton affinity and basicity of the carbenes CH2, CF2, CCl2, C(OH)2, FCOH, CPh2 and fluorenylidene

Pliego Jr., Josefredo R., De Almeida, Wagner B.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1997

Language:

english

File:

PDF, 203 KB

english, 1997

22

Free radical mechanism of the Cl2 addition to acetylene

Resende, Stella M., Pliego Jr., Josefredo R., De Almeida, Wagner B.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1998

Language:

english

File:

PDF, 140 KB

english, 1998

23

Regioselective organocatalysis: a theoretical prediction of the selective rate acceleration of the SN2 reaction between an acetate ion and primary alkyl chlorides in DMSO solution

Pliego, Jr., Josefredo R.

Journal:

Organic & Biomolecular Chemistry

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

24

A theoretical ab initio and Monte Carlo simulation study of the pyridine+CCl2 reaction kinetics in the gas phase and in carbon tetrachloride solution using canonical flexible transition state theory

Pliego, Jr., Josefredo R., De Almeida, Wagner B.

Journal:

Physical Chemistry Chemical Physics

Year:

1999

Language:

english

File:

PDF, 165 KB

english, 1999

25

A theoretical study of the HCHO+CCl2 reaction: Cycloaddition or ylide formation?

Pliego, Jr., Josefredo R., De Almeida, Wagner B.

Journal:

The Journal of Chemical Physics

Year:

1997

Language:

english

File:

PDF, 352 KB

english, 1997

26

Ab initio investigation of the kinetics and mechanism of the neutral hydrolysis of formamide in aqueous solution

Almerindo, Gizelle I., Pliego Jr., Josefredo R.

Journal:

Journal of the Brazilian Chemical Society

Year:

2007

File:

PDF, 243 KB

2007

27

Fast Screening of Solvents for Simultaneous Extraction of Furfural, 5-Hydroxymethylfurfural and Levulinic Acid from Aqueous Solution Using SMD Solvation Free Energies

Dalessandro, Ellen, Pliego Jr., Josefredo

Journal:

Journal of the Brazilian Chemical Society

Year:

2017

Language:

english

File:

PDF, 565 KB

english, 2017

28

How Accurate is the SMD Model for Predicting Free Energy Barriers for Nucleophilic Substitution Reactions in Polar Protic and Dipolar Aprotic Solvents?

Miguel, Elizabeth L. M., Santos, Calink I. L., Silva, Carlos M., Pliego Jr., Josefredo R.

Journal:

Journal of the Brazilian Chemical Society

Year:

2016

Language:

english

File:

PDF, 574 KB

english, 2016

29

Theoretical and experimental investigation of the formation of E- and Z-Aldimines from the reaction of methylamine with acetaldehyde

Pliego Jr., Josefredo R., Alcântara, Antônio Flávio de C., Veloso, Dorila Piló, Almeida, Wagner B. de

Journal:

Journal of the Brazilian Chemical Society

Year:

1999

File:

PDF, 114 KB

1999

30

Thermodynamics of Ylide Formation from Carbenes and Carbonyl Compounds

Pliego Jr., Josefredo R., De Almeida, Wagner B.

Journal:

Journal of the Brazilian Chemical Society

Year:

1998

File:

PDF, 101 KB

1998

31

Modelos contínuos do solvente: fundamentos

Pliego Jr, Josefredo R.

Journal:

Year:

2006

File:

PDF, 570 KB

2006

32

Dual bifunctional catalysis and the α-effect in the reaction of hydroxylamine with phenylacetate

Mazera, Deise J., Pliego Jr., Josefredo R., Almerindo, Gizelle I., Gesser, José C.

Journal:

Journal of the Brazilian Chemical Society

Year:

2011

Language:

english

File:

PDF, 1.60 MB

english, 2011

33

Prediction of Phase Separation Using a Modified Regular Solution Theory and the SMD Continuum Solvation Model

Pliego Jr., Josefredo R.

Journal:

Journal of the Brazilian Chemical Society

Year:

2015

Language:

english

File:

PDF, 275 KB

english, 2015

34

Mechanisms of the formation of imines in aqueous solution and the effect of the pH: a theoretical analysis

Rufino, Virginia C., Jr., Josefredo R. Pliego, Iglesias-Arteaga, Martin A.

Journal:

Year:

2020

File:

PDF, 993 KB

2020