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Theoretical Design and Calculation of a Crown Ether Phase-Transfer-Catalyst Scaffold for Nucleophilic Fluorination Merging Two Catalytic Concepts.Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale.Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.Absolute solvation free energy of Li+ and Na+ ions in dimethyl sulfoxide solution: a theoretical ab initio and cluster-continuum model study.Revisiting the mechanism of neutral hydrolysis of esters: water autoionization mechanisms with acid or base initiation pathways.Theoretical prediction of pKa in methanol: testing SM8 and SMD models for carboxylic acids, phenols, and amines.CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS.Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions.Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions.Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria.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.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 potentialAnalysis of state-to-state differential cross sections in two-dimensional Xe-CO2 scattering with long-range effectsChemoselective nucleophilic fluorination induced by selective solvation of the SN2 transition stateModeling 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 solutionsAb initio, density functional theory, and continuum solvation model prediction of the product ratio in the S(N)2 reaction of NO2(-) with CH3CH2Cl and CH3CH2Br in DMSO solutionAb initio study of the S(N)2 and E2 mechanisms in the reaction between the cyanide ion and ethyl chloride in dimethyl sulfoxide solutionChemical reactions inside structured nano-environment: S(N)2 vs. E2 reactions for the F(-) + CH(3)CH(2)Cl systemDynamical discrete/continuum linear response shells theory of solvation: convergence test for NH4+ and OH- ions in water solution using DFT and DFTB methodsFirst solvation shell effects on ionic chemical reactions: new insights for supramolecular catalysisRegioselective organocatalysis: a theoretical prediction of the selective rate acceleration of the SN2 reaction between an acetate ion and primary alkyl chlorides in DMSO solutionThe role of ammonia oxide in the reaction of hydroxylamine with carboxylic estersFree energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solventsFree Energy Profile of a Model Palladium Catalyzed Fluorination of Aryl Bromide with Cesium FluorideTheoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-Michael addition reaction
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P50
description
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Josefredo R Pliego
@ast
Josefredo R Pliego
@en
Josefredo R Pliego
@es
Josefredo R Pliego
@nl
Josefredo R Pliego
@sl
type
label
Josefredo R Pliego
@ast
Josefredo R Pliego
@en
Josefredo R Pliego
@es
Josefredo R Pliego
@nl
Josefredo R Pliego
@sl
prefLabel
Josefredo R Pliego
@ast
Josefredo R Pliego
@en
Josefredo R Pliego
@es
Josefredo R Pliego
@nl
Josefredo R Pliego
@sl
P1053
J-3603-2012
P106
P31
P3829
P3835
josefredo-pliego
P496
0000-0002-2944-5332