List of works - Josefredo R Pliego

Ab initio study of the S(N)2 and E2 mechanisms in the reaction between the cyanide ion and ethyl chloride in dimethyl sulfoxide solution

scientific article published on 01 April 2005

Ab 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 solution

scientific article published on 20 September 2007

Absolute single-ion solvation free energy scale in methanol determined by the lithium cluster-continuum approach.

scientific article published on 22 April 2013

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

scientific article

Analysis of state-to-state differential cross sections in two-dimensional Xe-CO2 scattering with long-range effects

scientific article published on 01 September 1996

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

scientific article published on 5 December 2016

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

scientific article published on October 29, 2010

Chemoselective nucleophilic fluorination induced by selective solvation of the SN2 transition state

scientific article published on 01 February 2007

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

scientific article published in July 2017

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

scientific article published on 23 September 2015

Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation: Convergence Test for NH4+ and OH− Ions in Water Solution Using DFT and DFTB Methods ⬇️

scientific article published on November 15, 2010

First solvation shell effects on ionic chemical reactions: new insights for supramolecular catalysis

scientific article published on 01 January 2009

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

scientific article published on 04 November 2019

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

scientific article published on 07 June 2018

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

scientific article published on 14 February 2018

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

scientific article published on 4 May 2017

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

scientific article published on 01 January 2005

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

scientific article published on 23 November 2020

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

scientific article published on 15 November 2014

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

scientific article published on 23 March 2018

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

scientific article published on 01 July 1995

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

scientific article published on 29 March 2006

Revisiting the mechanism of neutral hydrolysis of esters: water autoionization mechanisms with acid or base initiation pathways.

scientific article published on 16 May 2013

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

scientific article published on 01 June 2015

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