SIGAA - Sistema Integrado de Gestão de Atividades Acadêmicas

JOSEFREDO RODRIGUEZ PLIEGO JUNIOR

DEPARTAMENTO DE CIÊNCIAS NATURAIS

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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:Â 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