UFSJ › SIGAA - Sistema Integrado de Gestão de Atividades Acadêmicas São João del-Rei, 09 de Julho de 2025

josefredo rodriguez pliego junior

FQB - DEPARTAMENTO DE CIÊNCIAS NATURAIS

Produção Intelectual

Artigos (133)

  • 2025, Viviane Guedes de Oliveira, Laura L. Borges, Daniel Quintanilha, Josefredo Rodriguez Pliego Junior, Patrícia S. Tessaro, Heveline Silva, Helio Ferreira dos Santos, Mauro Vieira de Almeida, Eloah Pereira Ávila , Bioactive Bergenin Derivatives from Endopleura Uchi Amazonian plant: Synthesis, Chemical Reactivity and Anti-tumoral Activity, ISSN: 00222860
  • 2025, Josefredo Rodriguez Pliego Junior , Theoretical Design of New Ligands to Boost Reaction Rate and Selectivity in Palladium-Catalyzed Aromatic Fluorination, ISSN: 1096987X
  • 2025, Eloah Pereira Ávila, Mauro V. de Almeida, VALLE, MARCELO S., Josefredo Rodriguez Pliego Junior , Effects of Hydrogen Bonding Solvation by Diverse Fluorinated Bulky Alcohols on the Reaction Rate and Selectivity in Crown Ether Mediated Nucleophilic Fluorination in Aprotic Solvent, ISSN: 2694247X
  • 2024, DALESSANDRO, ELLEN V., Josefredo Rodriguez Pliego Junior , Hydrogenation of CO2 to CH3OH catalyzed by a ruthenium-triphos complex: Theoretical free energy profile and microkinetic modeling, ISSN: 00219517
  • 2024, Josefredo Rodriguez Pliego Junior , Hybrid Cluster-Continuum Method for Single-Ion Solvation Free Energy in Acetonitrile Solvent, ISSN: 10895639
  • 2024, Josefredo Rodriguez Pliego Junior , Elucidating the Origin of Regioselectivity in Palladium-Catalyzed Aromatic Fluorination: Mechanistic Investigation and Microkinetic Analysis, ISSN: 1011372X
  • 2024, RESENDE, LUIS F., Josefredo Rodriguez Pliego Junior , Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation, ISSN: 09485023
  • 2024, RUFINO, VIRGINIA C., Josefredo Rodriguez Pliego Junior , Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction, ISSN: 10933263
  • 2023, MARÇAL, GABRYELLE C., Josefredo Rodriguez Pliego Junior , Trifluoromethyl anion: Generation, stability, and SNAr reactivity in crown ether complex analyzed by theoretical calculations, ISSN: 2210271X
  • 2023, Josefredo Rodriguez Pliego Junior, LOPES, KARLA L. , Photochemical radical benzylic bromination with Br2: Computational modeling of the mechanism and microkinetic, ISSN: 2210271X
  • 2023, Annelise S. Melo, VALLE, MARCELO S., Josefredo Rodriguez Pliego Junior , Accelerating SN2 Nucleophilic Fluorination of Primary Alkyl Bromide Using an 18-Crown-6 and Fluorinated Bulky Alcohol Phase Transfer System, ISSN: 00221139
  • 2023, Virgínia Camila Rufino, Josefredo Rodriguez Pliego Junior , Formation of α,β-Unsaturated Imines in Apolar Aprotic Solvent: Effect of Hidden Acid Catalysts Analyzed by Theoretical Calculations, ISSN: 01035053
  • 2023, RUFINO, VIRGINIA C., Josefredo Rodriguez Pliego Junior , Carboxylic Acid Catalysis on the Imine Formation Versus Aza¿Michael Reaction in Apolar Aprotic Solvent, ISSN: 08943230
  • 2023, Josefredo Rodriguez Pliego Junior , AVALIAÇÃO DOS CIENTISTAS: UTILIZAMOS AS MÉTRICAS CORRETAS?, ISSN: 01004042
  • 2023, Isac Camilo Nogueira, Josefredo Rodriguez Pliego Junior , Friedel-Crafts Reaction: Theoretical Study of the Mechanism of Benzene Alkylation with Isopropyl Chloride Catalyzed by AlCl3 and Al2Cl6, ISSN: 01035053
  • 2022, Josefredo Rodriguez Pliego Junior , 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), ISSN: 01677322
  • 2022, Fernando Marques Lisboa, Josefredo Rodriguez Pliego Junior , SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination, ISSN: 16102940
  • 2022, Josefredo Rodriguez Pliego Junior , QM/MM and Molecular Dynamics Simulation of the Structure and Dissociation of CuF in Acetonitrile Solvent, ISSN: 00092614
  • 2022, Josefredo Rodriguez Pliego Junior , 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, ISSN: 24688231
  • 2022, Josefredo Rodriguez Pliego Junior , FORMAÇÃO DE AZEÓTROPOS DO PONTO DE VISTA DA TERMODINÂMICA DE SOLVATAÇÃO, ISSN: 16787064
  • 2022, Josefredo Rodriguez Pliego Junior , Copper-Mediated Aromatic Fluorination Using N-Heterocycle-Carbene Ligand: Free Energy Profile of the Cu(I)/Cu(III) and Cu(II) radical Mechanisms, ISSN: 0022328X
  • 2021, Josefredo Rodriguez Pliego Junior , The Role of Intermolecular Forces in Ionic Reactions: the Solvent Effect, Ion-Pairing, Aggregates and Structured Environment, ISSN: 14770520
  • 2021, Josefredo Rodriguez Pliego Junior , Diradical Character of the Bond Breaking in the Reaction of Br2 with Benzene: Reliable Barriers Using the CR-CC(2,3) Method, ISSN: 2210271X
  • 2021, Josefredo Rodriguez Pliego Junior , Catalytic Cycle and off-Cycle Steps in the Palladium-Catalyzed Fluorination of Aryl Bromide with Biaryl Monophosphine Ligands: Theoretical Free Energy Profile, ISSN: 24688231
  • 2021, Isac Camilo Nogueira, Josefredo Rodriguez Pliego Junior , Phenol alkylation under phase transfer catalysis conditions: Insights on the mechanism and kinetics from computations, ISSN: 24688231
  • 2021, Virgínia Camila Rufino, Josefredo Rodriguez Pliego Junior , Bifunctional Primary Amino¿thiourea Asymmetric Catalysis: The Imine¿Iminium Ion Mechanism in the Michael Addition of Nitromethane to Enone, ISSN: 21935807
  • 2021, Virgínia Camila Rufino, Josefredo Rodriguez Pliego Junior , Single-Ion Solvation Free Energy: A New Cluster-Continuum Approach Based on the Cluster Expansion Method, ISSN: 14639076
  • 2020, Samuel Luiz Silva, VALLE, MARCELO S., Josefredo Rodriguez Pliego Junior , Nucleophilic Fluorination with KF Catalyzed by 18-crown-6 and Bulky Diols: Theoretical and Experimental Study, ISSN: 00223263
  • 2020, Virgínia Camila Rufino, Josefredo Rodriguez Pliego Junior , The Role of Carboxylic Acid Impurity in the Mechanism of the Formation of Aldimines in Aprotic Solvents, ISSN: 2210271X
  • 2020, DALESSANDRO, ELLEN V., Josefredo Rodriguez Pliego Junior , Theoretical Design of New Macrocycles for Nucleophilic Fluorination with KF: Thiourea-Crown-ether is Predicted to Overcome the [2.2.2]-Cryptand, ISSN: 20589689
  • 2020, Samuel Luiz Silva, VALLE, MARCELO S., Josefredo Rodriguez Pliego Junior , Micro-solvation and counter ion effects on ionic reactions: Activation of potassium fluoride with 18-crown-6 and tert-butanol in aprotic solvents, ISSN: 01677322
  • 2020, Josefredo Rodriguez Pliego Junior , Theoretical Free Energy Profile and Benchmarking of Functionals for Amino-Thiourea Organocatalyzed Nitro-Michael Addition Reaction, ISSN: 14639076
  • 2020, SILVA, CARLOS MAGNO, SILVA, POLIANA LIMA, Josefredo Rodriguez Pliego Junior , Hydroperoxo on the Niobium Oxyhydroxide Surface as the Active Species in the Catalyzed Oxidation of Organic Sulfide by Hydrogen Peroxide, ISSN: 19327447
  • 2020, Edna Carolina Cipagauta Esquivel, RUFINO, VIRGINIA C., Matheus Henrique Trindade Nogueira, Ana Carolina Carbonaro Souza, Josefredo Rodriguez Pliego Junior, VALLE, MARCELO S. , 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, ISSN: 00222860
  • 2020, Josefredo Rodriguez Pliego Junior RIVEROS, JOSE M. , Hybrid discrete-continuum solvation methods, ISSN: 17590876
  • 2020, Raiane Sodré de Araújo, Márcio André Rodrigues Cavalcanti de Alencar, Aline Moreira de Alcântara, Luis M. G. Abegão, Yago Pereira de Souza, Antônio Carlos Brandão Silva, Rogério Machado, José Joatan Rodrigues Jr, Josefredo Rodriguez Pliego Junior, Marcelo Siqueira Valle , Second harmonic generation in pyrazoline derivatives of dibenzylideneacetones and chalcone: A combined experimental and theoretical approach, ISSN: 10106030
  • 2020, DALESSANDRO, ELLEN V., Josefredo Rodriguez Pliego Junior , Reactivity and Stability of Ion Pairs, Dimers and Tetramers versus Solvent Polarity: SNAr Fluorination of 2-bromobenzonitrile with Tetramethylammonium Fluoride, ISSN: 1432881X
  • 2020, Virgínia Camila Rufino, Josefredo Rodriguez Pliego Junior , Mechanisms of the formation of imines in aqueous solution and the effect of the pH: a theoretical analysis, ISSN: 15517012
  • 2019, LIMA, MARCELO F., DA CRUZ, PRISCILLA AMANDA URBANO, FERNANDES, MARIA EDUARDA CAMILO, POLAQUINI, CARLOS, MIGUEL, ELIZABETH L. M., Josefredo Rodriguez Pliego Junior, SCORSIN, LEANDRO, OLIVEIRA, BRUNO SURDI, Faruk Nome , Cleaving paraoxon with hydroxylamine: Ammonium oxide isomer favors a Frontside attack mechanism, ISSN: 08943230
  • 2019, RUFINO, VIRGINIA C., Josefredo Rodriguez Pliego Junior , Is the iminium ion mechanism viable in the piperidine-catalyzed 1,4-conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones?, ISSN: 2210271X
  • 2019, Josefredo Rodriguez Pliego Junior , Free Energy Profile of a Model Palladium Catalyzed Fluorination of Aryl Bromide with Cesium Fluoride, ISSN: 10895639
  • 2019, Isac Camilo Nogueira, Josefredo Rodriguez Pliego Junior , Counter-ion and solvent effects in the C- and O-alkylation of the phenoxide ion with allyl chloride, ISSN: 08943230
  • 2018, Josefredo Rodriguez Pliego Junior , Mechanism of nucleophilic fluorination promoted by bis- -alcohol-functionalized crown-6-calix[4]arene, ISSN: 00207608
  • 2018, Ellen vasconcelos D´Alessandro, Josefredo Rodriguez Pliego Junior , Fast Screening of Solvents for Simultaneous Extraction of Furfural, 5- Hydroxymethylfurfural and Levulinic acid from Water Solution Using SMD Solvation Free Energies, ISSN: 01035053
  • 2018, Fernando Marques Lisboa, Josefredo Rodriguez Pliego Junior , Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria, ISSN: 16102940
  • 2018, Josefredo Rodriguez Pliego Junior , Potassium Fluoride Activation for the Nucleophilic Fluorination Reaction Using 18-crown-6, [2.2.2]-Cryptand, Pentaethylene Glycol and Comparison with the New Hydro-crown Scaffold: A Theoretical Analysis, ISSN: 14770520
  • 2018, Virgínia Camila Rufino, Stella Maris Resende, Josefredo Rodriguez Pliego Junior , Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents, ISSN: 16102940
  • 2018, Isac Camilo Nogueira, Josefredo Rodriguez Pliego Junior , Theoretical Study of the Mechanism and Regioselectivity of the Alkylation Reaction of the Phenoxide Ion in Polar Protic and Aprotic Solvents, ISSN: 2210271X
  • 2018, DALESSANDRO, ELLEN V., Josefredo Rodriguez Pliego Junior , Solvent selection for chemical reactions: automated computational screening of solvents using the SMD model, ISSN: 01004042
  • 2018, SILVA, DANIELA R., Josefredo Rodriguez Pliego Junior , How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents?, ISSN: 10400400
  • 2017, Josefredo Rodriguez Pliego Junior , Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions, ISSN: 00219606
  • 2017, Josefredo Rodriguez Pliego Junior , Molecular dynamics and cluster-continuum insights on bulk alcohols effects on S N 2 reactions of potassium and cesium fluorides with alkyl halides, ISSN: 01677322
  • 2017, DALESSANDRO, ELLEN VASCONCELOS, COLLIN, HUGO PAUL, GUIMARÃES, LUIZ GUSTAVO L., VALLE, MARCELO SIQUEIRA, Josefredo Rodriguez Pliego Junior , Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions, ISSN: 15206106
  • 2016, Natália Moreira Silva, Peter Deglmann, Josefredo Rodriguez Pliego Junior , CMIRS Solvation Model for Methanol: Parametrization, Testing and Comparison with SMD, SM8 and COSMO-RS, ISSN: 15206106
  • 2016, Nathália Fernandes Carvalho, Josefredo Rodriguez Pliego Junior , Theoretical Design and Calculation of a Crown Ether Phase-Transfer Catalyst Scaffold for Nucleophilic Fluorination Merging two Catalytic Concepts, ISSN: 00223263
  • 2016, Ellen vasconcelos D´Alessandro, Hugo Paul Collin, Marcelo Siqueira Valle, Josefredo Rodriguez Pliego Junior , Mechanism and Free Energy Profile of Base-Catalyzed Knoevenagel Condensation Reaction, ISSN: 20462069
  • 2016, Elizabeth L. Marinho Miguel, Calink I. L. Santos, Carlos Magno da Silva, Josefredo Rodriguez Pliego Junior , How Accurate is the SMD Model for Predicting Free Energy Barriers for Nucleophilic Substitution Reactions in Polar Protic and Dipolar Aprotic Solvents?, ISSN: 01035053
  • 2016, Ernane de Freitas Martins, Josefredo Rodriguez Pliego Junior , A comprehensive theoretical investigation of the transition states and a proposed kinetic model for the cinchoninium ion asymmetric phase-transfer catalyzed alkylation reaction, ISSN: 13811169
  • 2016, Josefredo Rodriguez Pliego Junior , BUILDING THE LIQUID-VAPOUR EQUILIBRIUM CURVE THROUGH A CUBIC EQUATION OF STATE: USE OF EXCEL FOR TEACHING PHYSICAL-CHEMISTRY, ISSN: 01004042
  • 2015, Carlos Magno da Silva, Isabela Cristina Dias, Josefredo Rodriguez Pliego Junior , The Role of Ammonia Oxide in the Reaction of Hydroxylamine with Carboxylic Esters, ISSN: 14770520
  • 2015, Poliana Lima da Silva, Carlos Magno da Silva, Luciana Guimarães, Josefredo Rodriguez Pliego Junior , Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers, ISSN: 1432881X
  • 2015, Josefredo Rodriguez Pliego Junior , Prediction of Phase Separation Using a Modified Regular Solution Theory and the SMD Continuum Solvation Model, ISSN: 01035053
  • 2015, Nathália Fernandes Carvalho, Josefredo Rodriguez Pliego Junior , Cluster-Continuum Quasichemical Theory Calculation of the Lithium Ion Solvation in Water, Acetonitrile and Dimethyl Sulfoxide: Absolute Single Ion Solvation Free Energy Scales, ISSN: 14639076
  • 2014, Caroline Christine Zanith, Josefredo Rodriguez Pliego Junior , Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile, ISSN: 0920654X
  • 2014, DE PAULA, MARIANE C., VALLE, MARCELO S., Josefredo Rodriguez Pliego Junior , Electron affinity and dipole moment of 1,2,4,5-tetraoxanes antimalarials and correlation with activity against Plasmodium falciparum, ISSN: 10542523
  • 2014, MIGUEL, ELIZABETH L. M., SILVA, POLIANA LIMA, Josefredo Rodriguez Pliego Junior , Theoretical Prediction of pKa in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols and Amines, ISSN: 15206106
  • 2013, Ernane de Freitas Martins, Josefredo Rodriguez Pliego Junior , UNRAVELING THE MECHANISM OF THE CINCHONINIUM ION ASYMMETRIC PHASE-TRANSFER CATALYZED ALKYLATION REACTION, ISSN: 21555435
  • 2013, Poliana Lima da Silva, Luciana Guimarães, Josefredo Rodriguez Pliego Junior , Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways, ISSN: 15206106
  • 2013, OLIVEIRA, LUIZ C.A. DE, COSTA, NATHÁLIA T., Josefredo Rodriguez Pliego Junior, SILVA, ADILSON C., DE SOUZA, PATTERSON P., PATRÍCIO, PATRÍCIA S. DE O. , Amphiphilic niobium oxyhydroxide as a hybrid catalyst for sulfur removal from fuel in a biphasic system, ISSN: 09263373
  • 2013, SILVA, CARLOS M., SILVA, POLIANA L., Josefredo Rodriguez Pliego Junior , Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H 3 O 2 + Ion, ISSN: 00207608
  • 2013, Josefredo Rodriguez Pliego Junior, MIGUEL, ELIZABETH L. M. , Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach, ISSN: 15206106
  • 2012, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , New Insights on Reaction Pathway Selectivity Promoted by Crown Ether Phase-Transfer Catalysis: Model Ab Initio Calculations of Nucleophilic Fluorination, ISSN: 13811169
  • 2011, Mazera, Deise J., Josefredo Rodriguez Pliego Junior, Almerindo, Gizelle I., Gesser, José C. , Dual bifunctional catalysis and the α-effect in the reaction of hydroxylamine with phenylacetate, ISSN: 01035053
  • 2011, de Lima, Guilherme Ferreira, Josefredo Rodriguez Pliego Junior, Duarte, Hélio Anderson , Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation, ISSN: 00092614
  • 2010, Orth, Elisa S., Branda?o, Tiago A. S., Souza, Bruno S., Josefredo Rodriguez Pliego Junior, Vaz, Boniek G., Eberlin, Marcos N., Kirby, Anthony J., Faruk Nome , Intramolecular Catalysis of Phosphodiester Hydrolysis by Two Imidazoles, ISSN: 00027863
  • 2010, Josefredo Rodriguez Pliego Junior , Shells theory of solvation and the long-range Born correction, ISSN: 1432881X
  • 2010, de Lima, Guilherme Ferreira, Duarte, He?lio Anderson, Josefredo Rodriguez Pliego Junior , 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, ISSN: 15206106
  • 2010, Josefredo Rodriguez Pliego Junior , Chemical reactions inside structured nano-environment: SN2 vs. E2 reactions for the F? + CH3CH2Cl system, ISSN: 14639076
  • 2009, Josefredo Rodriguez Pliego Junior , First Solvation Shell Effects on Ionic Chemical Reactions: New Insights for Supramolecular Catalysis, ISSN: 15206106
  • 2008, Josefredo Rodriguez Pliego Junior, Marco Antônio Schiavon , Jacobsen?s Catalyst Interaction with Polydimethylsiloxane/Tetraethoxysilane Network and Solvent Molecules: Theoretical Design of a New Polymeric Membrane, ISSN: 19327447
  • 2008, Stella Maris Resende, Josefredo Rodriguez Pliego Junior, Solange Vandresen , Ab Initio Study of the Cl + H2S Atmospheric Reaction: Is There a Breakdown of the Transition State Theoy?, ISSN: 00268976
  • 2008, Josefredo Rodriguez Pliego Junior, Dorila Piló Veloso , Effects of Ion-Pairing and Hydration on the SNAr Reaction of the F- with p-chlorobenzonitrile in Aprotic Solvents, ISSN: 14639076
  • 2007, Gizelle Inácio Almerindo, Josefredo Rodriguez Pliego Junior , Ab Initio Investigation of the Kinetics and Mechanism of the Neutral Hydrolysis of Formamide in Aqueous Solution, ISSN: 01035053
  • 2007, Josefredo Rodriguez Pliego Junior, Dorila Piló Veloso , Chemoselective Nucleophilic Fluorination Induced by Selective Solvation of the S, ISSN: 15206106
  • 2007, Eduard Westphal, Josefredo Rodriguez Pliego Junior , Ab Initio, Density Functional Theory, and Continuum Solvation Model Prediction of the Product Ratio in the SN2 Reaction of NO2- with CH3CH2Cl and CH3CH2Br in DMSO Solution, ISSN: 10895639
  • 2007, Deise J. Mazera, José Carlos Gesser, Josefredo Rodriguez Pliego Junior , On the mechanism of the reaction between aryl acetates and hydroxylamine, ISSN: 15517012
  • 2006, Gizelle Inácio Almerindo, Josefredo Rodriguez Pliego Junior , Rate Acceleration of SN2 Reactions through Selective Solvation of the Transition State, ISSN: 00092614
  • 2006, Josefredo Rodriguez Pliego Junior , Modelos Contínuos do Solvente: Fundamentos, ISSN: 01004042
  • 2006, Josefredo Rodriguez Pliego Junior , Regioselective Organocatalysis: A Theoretical Prediction of the Selective Rate Acceleration of the SN2 Reaction Between the Acetate Ion and Primary Alkyl Chlorides in DMSO Solution, ISSN: 14770520
  • 2005, Eduard Westphal, Josefredo Rodriguez Pliego Junior , Absolute Solvation Free Energy of Li+ and Na+ ions in Dimethyl Sulfoxide Solution: A Theoretical Ab Initio and Cluster-Continuum Model Study, ISSN: 00219606
  • 2005, Daniel Walker Tondo, Josefredo Rodriguez Pliego Junior , Modeling protic to dipolar aprotic solvent rate acceleration and leaving group effects in SN2 reactions: A theoretical study of the reaction of acetate ion with Ethyl Halides in aqueous and dimethyl sulfoxide solutions, ISSN: 10895639
  • 2005, Josefredo Rodriguez Pliego Junior , Design of an Organocatalyst For Ion-Molecule SN2 Reactions: A New Solvent Effect on the Reaction Rate Predicted by Ab Initio Calculations, ISSN: 13811169
  • 2005, Josefredo Rodriguez Pliego Junior, Stella Maris Resende, Eduardo Humeres , Chemisorption of SO2 on Graphite Surface: A Theoretical ab initio and ideal lattice gas model study, ISSN: 03010104
  • 2005, Gizelle Inácio Almerindo, Josefredo Rodriguez Pliego Junior , Ab Initio Study of the SN2 and E2 mechanisms in the reaction between the cyanide ion and ethyl chloride in dimethyl sulfoxide solution, ISSN: 15237060
  • 2005, Josefredo Rodriguez Pliego Junior , The Role of Nonelectrostatic Solvation to Chemical Reactions in Liquid Phase, ISSN: 01035053
  • 2004, Gizelle Inácio Almerindo, Daniel Walker Tondo, Josefredo Rodriguez Pliego Junior , Ionization of Organic Acids in Dimethyl sulfoxide Solution: A Theoretical ab initio Calculation of the pKa Using a New Parametrization of the Polarizable Continuum Model, ISSN: 10895639
  • 2004, Josefredo Rodriguez Pliego Junior , Basic Hydrolysis of Formamide in Aqueous solution: A reliable theoretical calculation of the activation free energy using the Cluster-Continuum Model, ISSN: 03010104
  • 2004, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , 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, ISSN: 10895639
  • 2003, Luciano A Xavier, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , Ligand exchange ion-molecule reaction of simple silyl and germyl cations, ISSN: 13873806
  • 2003, Josefredo Rodriguez Pliego Junior , Thermodynamic Cycles and the calculation of pKa, ISSN: 00092614
  • 2003, Josefredo Rodriguez Pliego Junior , Reply to comments on Thermodynamic Cycles and the Calculation of pKa, ISSN: 00092614
  • 2002, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , Parametrization of the PCM model for calculating solvation free energy of anions in dimethyl sulfoxide solution, ISSN: 00092614
  • 2002, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , Gibbs energy of solvation of organic ions in aqueous and dimethyl sulfoxide solutions, ISSN: 14639076
  • 2002, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , Theoretical study of the gas phase reaction of fluoride and chloride ions with methyl formate, ISSN: 10895639
  • 2002, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , A theoretical analysis of the free energy profile of different pathways in the alcaline hydrolysis of methyl formate in aqueous solution, ISSN: 09476539
  • 2002, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , Theoretical calculation of pKa using the Cluster-Continuum Model, ISSN: 10895639
  • 2001, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , The gas-phase reaction between hydroxide ion and methyl formate: A theoretical analysis of the energy surface and product distribution, ISSN: 09476539
  • 2001, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , The cluster-continuum model for the calculation of the solvation free energy of ionic species, ISSN: 10895639
  • 2000, Josefredo Rodriguez Pliego Junior , Electronic spectra of the CH3C=N=CXY nitrile ylides: an ab initio multiconfigurational second-order quasi-degenerate perturbation theory study, ISSN: 00092614
  • 2000, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , On the Calculation of the Absolute Solvation Free Energy of Ionic Species:  Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution, ISSN: 15206106
  • 2000, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , New values for the absolute solvation free energy of univalent ions in aqueous solution, ISSN: 00092614
  • 2000, I M Cuccovia, M A da Silva, Helena Maria C Ferraz, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros, Hernan Chaimovich , 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, ISSN: 03009580
  • 2000, Josefredo Rodriguez Pliego Junior, Jose Manuel Riveros , ab initio study of the hydroxide ion-water clusters: An accurate determination of the thermodynamic properties for the processes nH2O + OH- >> OH-(H2O)n, ISSN: 00219606
  • 1999, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , A Theoretical Ab Initio And Monte Carlo Simulation Study Of The Pyridine CCl2 Reaction Kinetics In Gas Phase And Carbon Tetrachloride Solution Using Canonical Flexible Transition State Theory, ISSN: 14639076
  • 1999, Josefredo Rodriguez Pliego Junior, Antônio Flávio de Carvalho Alcântara, Dorila Piló Veloso, Wagner Batista De Almeida , Theoretical And Experimental Investigation Of The Formation Of e And Z Aldimine From Reaction Between Methylamine And Acetaldehyde, ISSN: 01035053
  • 1999, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , A New Mechanism for the Reaction of Carbenes with OH Groups, ISSN: 10895639
  • 1999, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida, Sol Celebi, Z Zhou, Matthew S Platz , The Singlet-Triplet Gap, And The Electronic And Vibrational Spectrum Of Phenylchlorocarbene: A Combined Theoretical And Experimental Study, ISSN: 10895639
  • 1998, Stella Maris Resende, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Free Radical Mechanism Of Cl2 Addition To Acetylene, ISSN: 03009599
  • 1998, Willian Ricardo Rocha, Josefredo Rodriguez Pliego Junior, Stella Maris Resende, Helio Ferreira dos Santos, Marcos Antonio de Oliveira, Wagner Batista De Almeida , Ab Initio Conformational Analyse Of Cyclooctane Molecule, ISSN: 01928651
  • 1998, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Thermodynamics Of Ylide Formation From Carbenes And Carbonyl Compounds., ISSN: 01035053
  • 1998, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Kinetics Of The H2O + CCl2 Reaction In Gas Phase And In Solution By An Insertion Mechanism, ISSN: 00092614
  • 1997, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Reaction Of CCl2 With CH2NH And The Formation Of Dipolar And Biradical Ylide Structures, ISSN: 03009580
  • 1997, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Propriedades Espectroscopicas Ab Initio dos Dimeros de Van Der Waals Ne2 e Ar2., ISSN: 01004042
  • 1997, Stella Maris Resende, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Large Amplitude Vibrations In The HF-ClF Complex, ISSN: 01035053
  • 1997, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Absolute Proton Affinity And Basicity of The Carbenes CH2, CF2, CCl2, C(OH)2, FCOH, CPh2 And Fluorenylidene., ISSN: 03009599
  • 1997, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , A Theoretical Study Of The HCHO + CCl2 Reaction: Cycloaddition Or Ylide Formation?, ISSN: 00219606
  • 1996, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Reaction Paths For Aqueous Decomposition Of CCl2, ISSN: 00223654
  • 1996, Jadson Claudio Belchior, Josefredo Rodriguez Pliego Junior, Joao Pedro Braga , A Comparision Of State-To State Rotational Total Cross Sections Using Two- And Three-Dimensional Close Coupled Approaches., ISSN: 00092614
  • 1996, Josefredo Rodriguez Pliego Junior, Wagner Batista De Almeida , Searching For The Ylide Structure. An Ab Initio Study Of The H2O...CCl2 Complex, ISSN: 00092614
  • 1996, Josefredo Rodriguez Pliego Junior, Stella Maris Resende, Wagner Batista De Almeida , Ab Initio MP2 Study Of The HF-ClF Complex Using Various Extended Basis Sets And Bond Functions, ISSN: 00405744
  • 1996, Josefredo Rodriguez Pliego Junior, Jadson Claudio Belchior, Joao Pedro Braga , Analysis Of State-To-State Differential Cross Sections In Two-Dimensional Xe-CO2 Scattering With Long-Range Effects., ISSN: 10502947
  • 1995, Josefredo Rodriguez Pliego Junior, Joao Pedro Braga, Slobodan Danko Bosanac , Quantum And Classical Two Dimensional Analysis Of Rainbow Structures In The Xe-CO2 Rotational Excitation At 0.2 Ev Collision Energy And On A Repulsive Potential., ISSN: 10502947
  • 1994, Josefredo Rodriguez Pliego Junior, Joao Pedro Braga , Uma Ilustracao Simples da Distribuicao de Boltzmann., ISSN: 01004042

Publicação em Eventos (4)

  • 2024, LOPES, KARLA L., Eloah Pereira Ávila, Josefredo Rodriguez Pliego Junior, INVESTIGAÇÃO TEÓRICA DA SELETIVIDADE DE FLUORAÇÃO NUCLEOFÍLICA DE DIMESILATOS VICINAIS COM ÍONS FLUORETO EM ACETONITRILA, 36 Encontro Regional da Sociedade Brasileira de Química, Resumo
  • 2024, Josefredo R. Pliego Jr., Modelando Reações Iônicas: Fluoração Nucleofílica, Seminário de pós-graduação, Trabalho Completo
  • 2024, Eloah Pereira Ávila, Mauro V. de Almeida, Marcelo Siqueira Valle, Josefredo Rodriguez Pliego Junior, New Insights on the Reactivity and Selectivity of Nucleophilic Fluorination Mediated by Hydrogen Bonding Solvation, 19th Brazilian Meeting on Organic Synthesis, Resumo
  • 2024, Josefredo R. Pliego Jr., Modelagem de Catálise Homogênea: Fluoração via Acoplamento Cruzado com Paládio e Cobre, Seminários de pós-graduação, Trabalho Completo

Textos Didáticos (1)

  • 2023, Perfil de energia livre e cinética de reações em fase condensada, Josefredo Rodriguez Pliego Junior

Participações em Bancas de Cursos (10)

  • 2024, Tese Doutorado Catálise da redução de dióxido de carbono para metanol usando complexos de rutênio, Josefredo Rodriguez Pliego Junior, Willian Ricardo Rocha, Heitor Avelino de Abreu, Ana Cláudia Monteiro Carvalho, Victor Augusto Araujo de Freitas
  • 2024, Dissertação de Mestrado FLUORACAO NUCLEOFILICA COM KF MEDIADO POR 18-COROA-6: INVESTIGACAO TEORICA DO EFEITO DA MICRO-SOLVATACAO NA SELETIVIDADE, LUIS FELIPE DE RESENDE
  • 2022, Qualificação de Mestrado Estudos de ancoragem molecular de naftoquinonas frente as proteases principal e semelhante a papaina do Sars-Cov-2 e desenvolvimento do Minidocking, LUCAS ROLIM MEDAGLIA
  • 2021, Dissertação de Mestrado Complexos supramoleculares TBAF/alcoois volumosos como agentes de fluoracao, FERNANDO MARQUES LISBOA
  • 2021, Tese Doutorado Estudo Teorico da Arilacao Alfa a Carbonilas, Investigacao de Potenciais Organocatalisadores e Catalise com Complexos Organometalicos de Paladio, DANIELA RIBEIRO SILVA
  • 2020, Dissertação de Mestrado INVESTIGACAO TEORICA DO PROCESSO DE INCLUSAO MOLECULAR DE DERIVADOS CUMARINICOS EM CICLODEXTRINAS, MARCELLA FERNANDES MANO MATEUS
  • 2020, Dissertação de Mestrado DESIGN COMPUTACIONAL DE NOVOS CATALISADORES SUPRAMOLECULARES DERIVADOS DE ETERES COROA PARA REACOES DE FLUORACAO NUCLEOFILICA COM KF E CsF, ELLEN VASCONCELLOS D'ALESSANDRO
  • 2019, Dissertação de Mestrado Mecanismo de preparacao de polimeros de impressao mlecular para o acetamiprido e tiametoxan e estudo da separacao enantiosseletiva do dinotefurano: uma investigacao teorica., CAMILLA FONSECA SILVA
  • 2019, Dissertação de Mestrado Investigacao do mecanismo organocatalitico da adicao de Nitroalcanos a Cetonas α,β-insaturadas: uma abordagem teorica, VIRGINIA CAMILA RUFINO
  • 2018, Qualificação de Doutorado Estudos Sinteticos Visando a Obtencao de Tetraoxanos Conjugados com Aminas, HUGO PAUL COLLIN

Orientações de Pós-Graduação (22)

  • Doutorado, ISAC CAMILO NOGUEIRA, 03/2018 - , Concluída em 03/2023
  • Doutorado, DANIELA RIBEIRO SILVA, 08/2015 - , Concluída em 02/2021
  • Doutorado, Virginia Camila Rufino, 03/2019 - , Concluída em 10/2023
  • Doutorado, Virginia Camila Rufino, 03/2019 - , Concluída em 10/2023
  • Doutorado, ISAC CAMILO NOGUEIRA, 03/2018 - , Concluída em 03/2023
  • Doutorado, DANIELA RIBEIRO SILVA, 08/2015 - , Concluída em 02/2021
  • Doutorado, Ellen Vasconcelos D'Alessandro, 03/2022 - , Concluída em 10/2024
  • Doutorado, Luís Felipe de Resende, 08/2024 - , Orientação em Andamento
  • Doutorado, Gabryelle Carvalho Marçal Salgado, 03/2024 - , Orientação em Andamento
  • Doutorado, Ellen Vasconcelos D'Alessandro, 03/2022 - , Concluída em 10/2024
  • Mestrado, Karla Lara Lopes, 08/2023 - , Orientação em Andamento
  • Mestrado, Virginia Camila Rufino, 03/2017 - , Concluída em 03/2019
  • Mestrado, Fernanda do Amaral Luna, 05/2021 - 12/2021 , Concluída em
  • Mestrado, Virginia Camila Rufino, 03/2017 - , Concluída em 03/2019
  • Mestrado, Ellen Vasconcelos D'Alessandro, 03/2018 - , Concluída em 02/2020
  • Mestrado, Fernando Marques Lisboa, 03/2018 - , Concluída em 10/2021
  • Mestrado, Ellen Vasconcelos D'Alessandro, 03/2018 - , Concluída em 02/2020
  • Mestrado, Fernando Marques Lisboa, 03/2018 - , Concluída em 10/2021
  • Mestrado, Gabryelle Carvalho Marçal Salgado, 11/2021 - , Concluída em 12/2023
  • Mestrado, Gabryelle Carvalho Marçal Salgado, 11/2021 - , Concluída em 12/2023
  • Mestrado, Luís Felipe de Resende, 08/2022 - , Concluída em 08/2024
  • Mestrado, Luís Felipe de Resende, 08/2022 - , Concluída em 08/2024

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