All Stories

  1. Mechanistic insights into palladium-catalyzed nucleophilic aromatic fluorination: From early discoveries to recent Design of new Ligands

    Article • Inorganica Chimica Acta, May 2026, Elsevier

    Dr josefredo Rodriguez Pliego

  2. Ligand and solvent effects on the aromatic trifluoromethylation via reductive elimination from palladium

    Article • Computational and Theoretical Chemistry, May 2026, Elsevier

    Dr josefredo Rodriguez Pliego

  3. Revealing the Mechanism of Alcohol Side Product Formation in Crown Ether-Mediated Nucleophilic Fluorination Using Acetonitrile as Solvent

    Article • ACS Omega, July 2025, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  4. Nucleophilic Fluorination of a Secondary Alkyl Bromide with KF(18‐Crown‐6) and Bulky Diols: Microsolvation Causes Chemoselectivity Inversion in the Free Energy Profile

    Article • ChemPlusChem, July 2025, Wiley

    Dr josefredo Rodriguez Pliego

  5. Reversal of Regioselectivity in the Nucleophilic Fluorination of 1,2‐Dimesylate with Potassium Fluoride and 18‐Crown‐6

    Article • Asian Journal of Organic Chemistry, June 2025, Wiley

    Dr josefredo Rodriguez Pliego

  6. Bioactive bergenin derivatives from Endopleura uchi amazonian plant: synthesis, chemical reactivity and anti-tumoral activity

    Article • Journal of Molecular Structure, April 2025, Elsevier

    Dr josefredo Rodriguez Pliego

  7. Flavanone‐enabled CuAAC Reaction: Noninnocent Reagents Driving a Mononuclear Mechanism Over the Dinuclear Paradigm

    Article • Chemistry - A European Journal, February 2025, Wiley

    Dr josefredo Rodriguez Pliego

  8. Modelagem de Reações Químicas em Fase Condensada: Alguns Conceitos Importantes

    Article • Revista Virtual de Química, January 2025, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  9. Effects of Hydrogen Bonding Solvation by Diverse Fluorinated Bulky Alcohols on the Reaction Rate and Selectivity in Crown Ether Mediated Nucleophilic Fluorination in an Aprotic Solvent

    Article • ACS Organic & Inorganic Au, November 2024, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  10. Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination

    Article • Journal of Computational Chemistry, October 2024, Wiley

    Dr josefredo Rodriguez Pliego

  11. Hybrid Cluster-Continuum Method for Single-Ion Solvation Free Energy in Acetonitrile Solvent

    Article • The Journal of Physical Chemistry A, July 2024, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  12. Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction

    Article • Journal of Molecular Graphics and Modelling, June 2024, Elsevier

    Dr josefredo Rodriguez Pliego

  13. Elucidating the Origin of Regioselectivity in Palladium-Catalyzed Aromatic Fluorination: Mechanistic Investigation and Microkinetic Analysis

    Article • Catalysis Letters, May 2024, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  14. Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation

    Article • Journal of Molecular Modeling, March 2024, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  15. Hydrogenation of CO2 to CH3OH catalyzed by a ruthenium-triphos complex: Theoretical free energy profile and microkinetic modeling

    Article • Journal of Catalysis, March 2024, Elsevier

    Dr josefredo Rodriguez Pliego

  16. Trifluoromethyl anion: Generation, stability, and SNAr reactivity in crown ether complex analyzed by theoretical calculations

    Article • Computational and Theoretical Chemistry, December 2023, Elsevier

    Dr josefredo Rodriguez Pliego

  17. Photochemical radical benzylic bromination with Br2: Computational modeling of the mechanism and microkinetic

    Article • Computational and Theoretical Chemistry, September 2023, Elsevier

    Dr josefredo Rodriguez Pliego

  18. Accelerating SN2 nucleophilic fluorination of primary alkyl bromide using an 18-crown-6 and fluorinated bulky alcohol phase transfer system

    Article • Journal of Fluorine Chemistry, July 2023, Elsevier

    Dr josefredo Rodriguez Pliego

  19. Formation of α,β-Unsaturated Imines in Apolar Aprotic Solvent: Effect of Hidden Acid Catalysts Analyzed by Theoretical Calculations

    Article • Journal of the Brazilian Chemical Society, January 2023, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  20. Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent

    Article • Journal of Physical Organic Chemistry, November 2022, Wiley

    Dr josefredo Rodriguez Pliego

  21. Copper-Catalyzed Aromatic Fluorination of 2-(2-bromophenyl)pyridine via Cu(I)/Cu(III) Mechanism in Acetonitrile Solvent: Cluster-Continuum Free Energy Profile and Microkinetic Analysis

    Article • Molecular Catalysis, August 2022, Elsevier

    Dr josefredo Rodriguez Pliego

  22. Copper-mediated aromatic fluorination using N-heterocycle-carbene ligand: Free energy profile of the Cu(I)/Cu(III) and Cu(II) radical mechanisms

    Article • Journal of Organometallic Chemistry, August 2022, Elsevier

    Dr josefredo Rodriguez Pliego

  23. Car-Parrinello molecular dynamics study of CuF, AgF, CuPF6 and AgPF6 in acetonitrile solvent and Cluster-Continuum calculation of the solvation free energy of Cu(I), Ag(I) and Li(I)

    Article • Journal of Molecular Liquids, August 2022, Elsevier

    Dr josefredo Rodriguez Pliego

  24. SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination

    Article • Journal of Molecular Modeling, May 2022, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  25. QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent

    Article • Chemical Physics Letters, April 2022, Elsevier

    Dr josefredo Rodriguez Pliego

  26. AVALIAÇÃO DOS CIENTISTAS: UTILIZAMOS AS MÉTRICAS CORRETAS?

    Article • Química Nova, January 2022, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  27. Friedel-Crafts Reaction: Theoretical Study of the Mechanism of Benzene Alkylation with Isopropyl Chloride Catalyzed by AlCl3 and Al2Cl6

    Article • Journal of the Brazilian Chemical Society, January 2022, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  28. Bifunctional Primary Amino‐thiourea Asymmetric Catalysis: The Imine‐Iminium Ion Mechanism in the Michael Addition of Nitromethane to Enone

    Article • Asian Journal of Organic Chemistry, May 2021, Wiley

    Dr josefredo Rodriguez Pliego

  29. Catalytic cycle and off-cycle steps in the palladium-catalyzed fluorination of aryl bromide with biaryl monophosphine ligands: Theoretical free energy profile

    Article • Molecular Catalysis, April 2021, Elsevier

    Dr josefredo Rodriguez Pliego

  30. Diradical character of the bond breaking in the reaction of Br2 with benzene: Reliable barriers using the CR-CC(2,3) method

    Article • Computational and Theoretical Chemistry, April 2021, Elsevier

    Dr josefredo Rodriguez Pliego

  31. Phenol alkylation under phase transfer catalysis conditions: Insights on the mechanism and kinetics from computations

    Article • Molecular Catalysis, April 2021, Elsevier

    Dr josefredo Rodriguez Pliego

  32. FORMAÇÃO DE AZEÓTROPOS DO PONTO DE VISTA DA TERMODINÂMICA DE SOLVATAÇÃO

    Article • Química Nova, January 2021, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  33. Single-ion solvation free energy: A new cluster–continuum approach based on the cluster expansion method

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  34. The role of intermolecular forces in ionic reactions: the solvent effect, ion-pairing, aggregates and structured environment

    Article • Organic & Biomolecular Chemistry, January 2021, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  35. Micro-solvation and counter ion effects on ionic reactions: Activation of potassium fluoride with 18-crown-6 and tert-butanol in aprotic solvents

    Article • Journal of Molecular Liquids, December 2020, Elsevier

    Dr josefredo Rodriguez Pliego

  36. The role of carboxylic acid impurity in the mechanism of the formation of aldimines in aprotic solvents

    Article • Computational and Theoretical Chemistry, December 2020, Elsevier

    Dr josefredo Rodriguez Pliego

  37. Nucleophilic Fluorination with KF Catalyzed by 18-Crown-6 and Bulky Diols: A Theoretical and Experimental Study

    Article • The Journal of Organic Chemistry, November 2020, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  38. Hydroperoxo on the Niobium Oxyhydroxide Surface as the Active Species in the Catalyzed Oxidation of Organic Sulfide by Hydrogen Peroxide

    Article • The Journal of Physical Chemistry C, April 2020, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  39. Reactivity and stability of ion pairs, dimers and tetramers versus solvent polarity: SNAr fluorination of 2-bromobenzonitrile with tetramethylammonium fluoride

    Article • Theoretical Chemistry Accounts, January 2020, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

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

    Article • ARKIVOC, January 2020, ARKAT USA, Inc.

    Dr josefredo Rodriguez Pliego

  41. Theoretical design of new macrocycles for nucleophilic fluorination with KF: thiourea-crown-ether is predicted to overcome [2.2.2]-cryptand

    Article • Molecular Systems Design & Engineering, January 2020, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  42. Theoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-Michael addition reaction

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  43. Synthesis and characterization of 1,3,5-triarylpyrazol-4-ols and 3,5-diarylisoxazol-4-ols from chalcones and theoretical studies of the stability of pyrazol-4-ol toward acid dehydration

    Article • Journal of Molecular Structure, December 2019, Elsevier

    Dr josefredo Rodriguez Pliego

  44. Free Energy Profile of a Model Palladium Catalyzed Fluorination of Aryl Bromide with Cesium Fluoride

    Article • The Journal of Physical Chemistry A, October 2019, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  45. Second harmonic generation in pyrazoline derivatives of dibenzylideneacetones and chalcone: A combined experimental and theoretical approach

    Article • Journal of Photochemistry and Photobiology A Chemistry, October 2019, Elsevier

    Dr josefredo Rodriguez Pliego

  46. Is the iminium ion mechanism viable in the piperidine-catalyzed 1,4-conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones?

    Article • Computational and Theoretical Chemistry, September 2019, Elsevier

    Dr josefredo Rodriguez Pliego

  47. Hybrid discrete‐continuum solvation methods

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, August 2019, Wiley

    Dr josefredo Rodriguez Pliego

  48. Counter-ion and solvent effects in the C- and O-alkylation of the phenoxide ion with allyl chloride

    Article • Journal of Physical Organic Chemistry, February 2019, Wiley

    Dr josefredo Rodriguez Pliego

  49. How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents?

    Article • Structural Chemistry, August 2018, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  50. Theoretical study of the mechanism and regioselectivity of the alkylation reaction of the phenoxide ion in polar protic and aprotic solvents

    Article • Computational and Theoretical Chemistry, August 2018, Elsevier

    Dr josefredo Rodriguez Pliego

  51. Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents

    Article • Journal of Molecular Modeling, June 2018, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  52. Cleaving paraoxon with hydroxylamine: Ammonium oxide isomer favors a Frontside attack mechanism

    Article • Journal of Physical Organic Chemistry, June 2018, Wiley

    Dr josefredo Rodriguez Pliego, Professor Faruk Nome

  53. Mechanism of nucleophilic fluorination promoted by bis-tert -alcohol-functionalized crown-6-calix[4]arene

    Article • International Journal of Quantum Chemistry, April 2018, Wiley

    Dr josefredo Rodriguez Pliego

  54. Solvent selection for chemical reactions: automated computational screening of solvents using the SMD model

    Article • Química Nova, April 2018, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  55. Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria

    Article • Journal of Molecular Modeling, February 2018, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  56. New catalytic strategy to add fluorine to organic molecules using cheap potassium fluoride salt

    Article • Organic & Biomolecular Chemistry, January 2018, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  57. Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions

    Article • The Journal of Chemical Physics, July 2017, American Institute of Physics

    Dr josefredo Rodriguez Pliego

  58. Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions

    Article • The Journal of Physical Chemistry B, May 2017, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  59. Cesium fluoride and potassium fluoride ion pair nucleophilic fluorination in protic solvent

    Article • Journal of Molecular Liquids, April 2017, Elsevier

    Dr josefredo Rodriguez Pliego

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

    Article • Journal of the Brazilian Chemical Society, January 2017, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  61. CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS

    Article • The Journal of Physical Chemistry B, December 2016, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  62. Theoretical Design and Calculation of a Crown Ether Phase-Transfer-Catalyst Scaffold for Nucleophilic Fluorination Merging Two Catalytic Concepts

    Article • The Journal of Organic Chemistry, September 2016, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  63. A comprehensive theoretical investigation of the transition states and a proposed kinetic model for the cinchoninium ion asymmetric phase-transfer catalyzed alkylation reaction

    Article • Journal of Molecular Catalysis A Chemical, June 2016, Elsevier

    Dr josefredo Rodriguez Pliego

  64. BUILDING THE LIQUID-VAPOUR EQUILIBRIUM CURVE THROUGH A CUBIC EQUATION OF STATE: USE OF EXCEL FOR TEACHING PHYSICAL-CHEMISTRY

    Article • Química Nova, January 2016, GN1 Genesis Network

    Dr josefredo Rodriguez Pliego

  65. Mechanism and free energy profile of base-catalyzed Knoevenagel condensation reaction

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

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

    Article • Journal of the Brazilian Chemical Society, January 2016, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  67. The role of ammonia oxide in the reaction of hydroxylamine with carboxylic esters

    Article • Organic & Biomolecular Chemistry, January 2015, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  68. Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

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

    Article • Journal of the Brazilian Chemical Society, January 2015, Sociedade Brasileira de Quimica (SBQ)

    Dr josefredo Rodriguez Pliego

  70. Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile

    Article • Journal of Computer-Aided Molecular Design, November 2014, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  71. Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers

    Article • Theoretical Chemistry Accounts, November 2014, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  72. Electron affinity and dipole moment of 1,2,4,5-tetraoxanes antimalarials and correlation with activity against Plasmodium falciparum

    Article • Medicinal Chemistry Research, June 2014, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  73. Theoretical Prediction of p K a in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines

    Article • The Journal of Physical Chemistry B, May 2014, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  74. Amphiphilic niobium oxyhydroxide as a hybrid catalyst for sulfur removal from fuel in a biphasic system

    Article • Applied Catalysis B Environment and Energy, April 2014, Elsevier

    Dr josefredo Rodriguez Pliego

  75. Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H3 O2 + Ion

    Article • International Journal of Quantum Chemistry, December 2013, Wiley

    Dr josefredo Rodriguez Pliego

  76. Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways

    Article • The Journal of Physical Chemistry B, May 2013, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  77. Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

    Article • The Journal of Physical Chemistry B, May 2013, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  78. Unraveling the Mechanism of the Cinchoninium Ion Asymmetric Phase-Transfer-Catalyzed Alkylation Reaction

    Article • ACS Catalysis, April 2013, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  79. New insights on reaction pathway selectivity promoted by crown ether phase-transfer catalysis: Model ab initio calculations of nucleophilic fluorination

    Article • Journal of Molecular Catalysis A Chemical, November 2012, Elsevier

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, December 2011, Elsevier

    Dr josefredo Rodriguez Pliego

  81. Chemical reactions inside structured nano-environment: SN2vs. E2 reactions for the F−+ CH3CH2Cl system

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  82. Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation: Convergence Test for NH 4 + and OH − Ions in Water Solution Using DFT and DFTB Methods

    Article • The Journal of Physical Chemistry B, December 2010, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  83. Shells theory of solvation and the long-range Born correction

    Article • Theoretical Chemistry Accounts, November 2010, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  84. Intramolecular Catalysis of Phosphodiester Hydrolysis by Two Imidazoles

    Article • Journal of the American Chemical Society, June 2010, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  85. First Solvation Shell Effects on Ionic Chemical Reactions: New Insights for Supramolecular Catalysis

    Article • The Journal of Physical Chemistry B, January 2009, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

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

    Article • The Journal of Physical Chemistry C, September 2008, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  87. Ab initio study of the Cl+H2S atmospheric reaction: is there a breakdown of the transition state theory?

    Article • Molecular Physics, April 2008, Taylor & Francis

    Dr josefredo Rodriguez Pliego

  88. Effects of ion-pairing and hydration on the SNAr reaction of the F−with p-chlorobenzonitrile in aprotic solvents

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  89. Ab Initio, Density Functional Theory, and Continuum Solvation Model Prediction of the Product Ratio in the S N 2 Reaction of NO 2 - with CH 3 CH 2 Cl and CH 3 CH 2 Br in DMSO Solution

    Article • The Journal of Physical Chemistry A, October 2007, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  90. Chemoselective Nucleophilic Fluorination Induced by Selective Solvation of the S N 2 Transition State

    Article • The Journal of Physical Chemistry B, February 2007, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, June 2006, Elsevier

    Dr josefredo Rodriguez Pliego

  92. 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

    Article • Organic & Biomolecular Chemistry, January 2006, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

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

    Article • Journal of Molecular Catalysis A Chemical, September 2005, Elsevier

    Dr josefredo Rodriguez Pliego

  94. Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study

    Article • The Journal of Chemical Physics, August 2005, American Institute of Physics

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics, July 2005, Elsevier

    Dr josefredo Rodriguez Pliego

  96. Ab Initio Study of the SN2 and E2 Mechanisms in the Reaction between the Cyanide Ion and Ethyl Chloride in Dimethyl Sulfoxide Solution

    Article • Organic Letters, April 2005, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  97. Modeling Protic to Dipolar Aprotic Solvent Rate Acceleration and Leaving Group Effects in S N 2 Reactions:  A Theoretical Study of the Reaction of Acetate Ion with Ethyl Halides in Aqueous and Dimethyl Sulfoxide Solutions

    Article • The Journal of Physical Chemistry A, January 2005, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics, November 2004, Elsevier

    Dr josefredo Rodriguez Pliego

  99. Free Energy Profile of the Reaction between the Hydroxide Ion and Ethyl Acetate in Aqueous and Dimethyl Sulfoxide Solutions:  A Theoretical Analysis of the Changes Induced by the Solvent on the Different Reaction Pathways

    Article • The Journal of Physical Chemistry A, April 2004, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  100. 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

    Article • The Journal of Physical Chemistry A, January 2004, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, November 2003, Elsevier

    Dr josefredo Rodriguez Pliego

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

    Article • International Journal of Mass Spectrometry, August 2003, Elsevier

    Dr josefredo Rodriguez Pliego

  103. Thermodynamic cycles and the calculation of pKa

    Article • Chemical Physics Letters, January 2003, Elsevier

    Dr josefredo Rodriguez Pliego

  104. Theoretical Calculation of p K a Using the Cluster−Continuum Model

    Article • The Journal of Physical Chemistry A, August 2002, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, April 2002, Elsevier

    Dr josefredo Rodriguez Pliego

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

    Article • Physical Chemistry Chemical Physics, March 2002, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  107. Theoretical Study of the Gas-Phase Reaction of Fluoride and Chloride Ions with Methyl Formate

    Article • The Journal of Physical Chemistry A, January 2002, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  108. The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

    Article • The Journal of Physical Chemistry A, August 2001, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, December 2000, Elsevier

    Dr josefredo Rodriguez Pliego

  110. On the Calculation of the Absolute Solvation Free Energy of Ionic Species:  Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution

    Article • The Journal of Physical Chemistry B, June 2000, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  111. 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)

    Article • The Journal of Chemical Physics, March 2000, American Institute of Physics

    Dr josefredo Rodriguez Pliego

  112. Electronic spectra of the nitrile ylides: an ab initio multiconfigurational second-order quasidegenerate perturbation theory study

    Article • Chemical Physics Letters, February 2000, Elsevier

    Dr josefredo Rodriguez Pliego

  113. 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

    Article • Journal of the Chemical Society Perkin Transactions 2, January 2000, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  114. Singlet−Triplet Gap, and the Electronic and Vibrational Spectra of Chlorophenylcarbene:  A Combined Theoretical and Experimental Study

    Article • The Journal of Physical Chemistry A, September 1999, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  115. A New Mechanism for the Reaction of Carbenes with OH Groups

    Article • The Journal of Physical Chemistry A, May 1999, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  116. Ab initio conformational analysis of cyclooctane molecule

    Article • Journal of Computational Chemistry, April 1998, Wiley

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, March 1998, Elsevier

    Dr josefredo Rodriguez Pliego

  118. Free radical mechanism of the Cl2 addition to acetylene

    Article • Journal of the Chemical Society Faraday Transactions, January 1998, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

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

    Article • Journal of the Chemical Society Faraday Transactions, January 1997, Royal Society of Chemistry

    Dr josefredo Rodriguez Pliego

  120. Analysis of state-to-state differential cross sections in two-dimensional Xe- CO 2 scattering with long-range effects

    Article • Physical Review A, September 1996, American Physical Society (APS)

    Dr josefredo Rodriguez Pliego

  121. A comparison of state-to-state rotational total cross sections using two- and three-dimensional close coupled approaches

    Article • Chemical Physics Letters, March 1996, Elsevier

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, January 1996, Elsevier

    Dr josefredo Rodriguez Pliego

  123. Reaction Paths for Aqueous Decomposition of CCl 2

    Article • The Journal of Physical Chemistry B, January 1996, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  124. Ab initio

    Article • Theoretica Chimica Acta, January 1996, Springer Science + Business Media

    Dr josefredo Rodriguez Pliego

  125. Quantum and classical two-dimensional analysis of rainbow structures in the Xe+ CO 2 rotational excitation at 0.2 eV collision energy and on a repulsive potential

    Article • Physical Review A, July 1995, American Physical Society (APS)

    Dr josefredo Rodriguez Pliego