All Stories

  1. 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

  2. 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

  3. 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

  4. 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

  5. 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

  6. Hybrid discrete‐continuum solvation methods

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

    Dr josefredo Rodriguez Pliego

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

  14. 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

  15. 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

  16. 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

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

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

    Dr josefredo Rodriguez Pliego

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

    Article • Journal of Molecular Liquids, April 2017, Elsevier

    Dr josefredo Rodriguez Pliego

  19. 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

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

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

    Dr josefredo Rodriguez Pliego

  21. 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

  22. 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

  23. 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

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

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

    Dr josefredo Rodriguez Pliego

  25. 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

  26. 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

  27. 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

  28. 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

  29. 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

  30. 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

  31. 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

  32. 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, May 2014, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  33. 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

  34. 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

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

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

    Dr josefredo Rodriguez Pliego

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

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

    Dr josefredo Rodriguez Pliego

  37. 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

  38. 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

  39. 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

  40. 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

  41. 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, December 2010, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

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

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

    Dr josefredo Rodriguez Pliego

  43. 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

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

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

    Dr josefredo Rodriguez Pliego

  45. 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

  46. 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

  47. 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

  48. 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

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

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

    Dr josefredo Rodriguez Pliego

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

    Article • Chemical Physics Letters, June 2006, Elsevier

    Dr josefredo Rodriguez Pliego

  51. 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

  52. 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

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

  58. 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

  59. 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

  60. 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

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

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

    Dr josefredo Rodriguez Pliego

  62. Thermodynamic cycles and the calculation of pKa

    Article • Chemical Physics Letters, January 2003, Elsevier

    Dr josefredo Rodriguez Pliego

  63. 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

  64. 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

  65. 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

  66. 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

  67. 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

  68. 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

  69. 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, June 2000, American Chemical Society (ACS)

    Dr josefredo Rodriguez Pliego

  70. 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

  71. 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

  72. 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

  73. 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

  74. 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

  75. Ab initio conformational analysis of cyclooctane molecule

    Article • Journal of Computational Chemistry, April 1998, Wiley

    Dr josefredo Rodriguez Pliego

  76. 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

  77. 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

  78. 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

  79. 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

  80. 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

  81. 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

  82. Reaction Paths for Aqueous Decomposition of CCl 2

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

    Dr josefredo Rodriguez Pliego

  83. Ab initio

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

    Dr josefredo Rodriguez Pliego

  84. 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