List of works - Renato Contreras

A Density Functional Study of the Claisen Rearrangement of Allyl Aryl Ether, Allyl Arylamine, Allyl Aryl Thio Ether, and a Series of Meta-Substituted Molecules through Reactivity and Selectivity Profiles

A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

scientific article published on 3 November 2006

An unusual halogenated meroditerpenoid from Stypopodium flabelliforme: studies by NMR spectroscopic and computational methods

scientific article published in July 2009

Are electrophilicity and electrofugality related concepts? A density functional theory study.

scientific article published on 14 January 2011

Bond Fukui Functions As Descriptor of the Electron Density Reorganization in π Conjugated Systems

scientific article published on 6 December 2011

Comparison among Four Different Ways to Condense the Fukui Function

scientific article published on 01 April 2005

Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes

Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations

scientific article published in July 2002

Definition of a Nucleophilicity Scale

scientific article published on 01 July 2006

Density Functional Theory Study for the Cycloaddition of 1,3-Butadienes with Dimethyl Acetylenedicarboxylate. Polar Stepwise vs Concerted Mechanisms

Electronic contributions to the sigma(p) parameter of the Hammett equation

scientific article published in July 2003

Empirical Energy−Density Relationships for the Analysis of Substituent Effects in Chemical Reactivity

article published in 2000

Endohedral Cluster of Li10O withTdSymmetry

scientific article published on 3 December 2009

Energy-density relationships for the treatment of ion solvation within density-functional theory

scientific article published in May 1994

Experimental and theoretical studies on the nucleofugality patterns in the aminolysis and phenolysis of S-aryl O-aryl thiocarbonates.

scientific article published in December 2009

Exploring Two-State Reactivity Pathways in the Cycloaddition Reactions of Triplet Methylene

scientific article published on 01 May 2005

Gutmann's Donor Numbers Correctly Assess the Effect of the Solvent on the Kinetics of SN Ar Reactions in Ionic Liquids.

scientific article

Hardness and softness kernels, and related indices in the spin polarized version of density functional theory

Higher order derivatives for nuclear indexes in the framework of density functional theory

Hydrogen Bond Contribution to Preferential Solvation in SNAr Reactions

scientific article published on 2 May 2013

Lewis Acidity/Basicity Changes in Imidazolium Based Ionic Liquids Brought About by Impurities

scientific article published in October 2015

Lewis molecular acidity of ionic liquids from empirical energy-density models

scientific article published on 30 January 2013

Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y

Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites

article by Juan C. Santos et al published 8 March 2002 in Journal of Chemical Physics

Mechanistic insights into the ANRORC-like rearrangement between methylhydrazine and 1,2,4-oxadiazole derivatives

scientific article published in 2015

Nucleophilicity Index from Perturbed Electrostatic Potentials

scientific article published in March 2007

On the Gas-Phase Electronic Chemical Potential of Anions

scientific article published on 2 October 2009

On the Principle of Spin Potential Equalization

scientific article published on 19 February 2009

On the catalytic effect of water in the intramolecular Diels–Alder reaction of quinone systems: a theoretical study.

scientific article published on 20 November 2012

On the role of short and strong hydrogen bonds on the mechanism of action of a model chymotrypsine active site

scientific article published in May 2009

Origin of the synchronicity on the transition structures of polar Diels-Alder reactions. Are these reactions [4 + 2] processes?

scientific article published in May 2003

Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels−Alder Reactions

Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels–Alder reactions

scientific article published in 2010

Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions

Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

article

Reactivity indices profile: a companion tool of the potential energy surface for the analysis of reaction mechanisms. Nucleophilic aromatic substitution reactions as test case

scientific article

Reactivity of the carbon–carbon double bond towards nucleophilic additions. A DFT analysis

article

Regional Electrophilic and Nucleophilic Fukui Functions Efficiently Highlight the Lewis Acidic/Basic Regions in Ionic Liquids

scientific article published on 20 March 2014

Relationship between local electrophilicity and rate coefficients for the hydrolysis of carbenium ions

Relationships between the electrophilicity index and experimental rate coefficients for the aminolysis of thiolcarbonates and dithiocarbonates

scientific article

Sigma-pi separation of the electron localization function and aromaticity

scientific article

Sites of protonation of N 2-substituted N 1, N 1-dimethyl formamidines from regional reactivity indices

Solvent Effects on Electrophilicity

scientific article published on 01 June 2001

Solvent effects in ionic liquids: empirical linear energy–density relationships

scientific article published in 2012

Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory

Specific nucleophile-electrophile interactions in nucleophilic aromatic substitutions

scientific article

Spin-Philicity and Spin-Donicity as Auxiliary Concepts To Quantify Spin-Catalysis Phenomena

Structure-genotoxic activity relationships of pesticides: comparison of the results from several short-term assays

scientific article published in December 1985

Structure–reactivity relationships for electrophilic sugars in interaction with nucleophilic biological targets

scientific article published on 15 March 2008

The Bonding Nature of Some Simple Sigmatropic Transition States from the Topological Analysis of the Electron Localization Function

The Markovnikov Regioselectivity Rule in the Light of Site Activation Models

The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory

scientific article

Theoretical insights into the E1cB/E2 mechanistic dichotomy of elimination reactions

scientific article published on 01 November 2019

Theoretical study on CDK2 inhibitors using a global softness obtained from the density of states.

scientific article published on 3 March 2007

List of works by Renato Contreras

A Density Functional Study of the Claisen Rearrangement of Allyl Aryl Ether, Allyl Arylamine, Allyl Aryl Thio Ether, and a Series of Meta-Substituted Molecules through Reactivity and Selectivity Profiles

A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

An unusual halogenated meroditerpenoid from Stypopodium flabelliforme: studies by NMR spectroscopic and computational methods

Are electrophilicity and electrofugality related concepts? A density functional theory study.

Bond Fukui Functions As Descriptor of the Electron Density Reorganization in π Conjugated Systems

Comparison among Four Different Ways to Condense the Fukui Function

Comparison between Experimental and Theoretical Scales of Electrophilicity Based on Reactivity Indexes

Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations

Definition of a Nucleophilicity Scale

Density Functional Theory Study for the Cycloaddition of 1,3-Butadienes with Dimethyl Acetylenedicarboxylate. Polar Stepwise vs Concerted Mechanisms

Electronic contributions to the sigma(p) parameter of the Hammett equation

Empirical Energy−Density Relationships for the Analysis of Substituent Effects in Chemical Reactivity

Endohedral Cluster of Li10O withTdSymmetry

Energy-density relationships for the treatment of ion solvation within density-functional theory

Experimental and theoretical studies on the nucleofugality patterns in the aminolysis and phenolysis of S-aryl O-aryl thiocarbonates.

Exploring Two-State Reactivity Pathways in the Cycloaddition Reactions of Triplet Methylene

Gutmann's Donor Numbers Correctly Assess the Effect of the Solvent on the Kinetics of SN Ar Reactions in Ionic Liquids.

Hardness and softness kernels, and related indices in the spin polarized version of density functional theory

Higher order derivatives for nuclear indexes in the framework of density functional theory

Hydrogen Bond Contribution to Preferential Solvation in SNAr Reactions

Lewis Acidity/Basicity Changes in Imidazolium Based Ionic Liquids Brought About by Impurities

Lewis molecular acidity of ionic liquids from empirical energy-density models

Local reactivity index as descriptor of benzene adsorption in cluster models of exchanged zeolite-Y

Local reactivity index defined through the density of states describes the basicity of alkaline-exchanged zeolites

Mechanistic insights into the ANRORC-like rearrangement between methylhydrazine and 1,2,4-oxadiazole derivatives

Nucleophilicity Index from Perturbed Electrostatic Potentials

On the Gas-Phase Electronic Chemical Potential of Anions

On the Principle of Spin Potential Equalization

On the catalytic effect of water in the intramolecular Diels–Alder reaction of quinone systems: a theoretical study.

On the role of short and strong hydrogen bonds on the mechanism of action of a model chymotrypsine active site

Origin of the synchronicity on the transition structures of polar Diels-Alder reactions. Are these reactions [4 + 2] processes?

Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels−Alder Reactions

Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels–Alder reactions

Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions

Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

Reactivity indices profile: a companion tool of the potential energy surface for the analysis of reaction mechanisms. Nucleophilic aromatic substitution reactions as test case

Reactivity of the carbon–carbon double bond towards nucleophilic additions. A DFT analysis

Regional Electrophilic and Nucleophilic Fukui Functions Efficiently Highlight the Lewis Acidic/Basic Regions in Ionic Liquids

Relationship between local electrophilicity and rate coefficients for the hydrolysis of carbenium ions

Relationships between the electrophilicity index and experimental rate coefficients for the aminolysis of thiolcarbonates and dithiocarbonates

Sigma-pi separation of the electron localization function and aromaticity

Sites of protonation of N 2-substituted N 1, N 1-dimethyl formamidines from regional reactivity indices

Solvent Effects on Electrophilicity

Solvent effects in ionic liquids: empirical linear energy–density relationships

Some relationships within the nonlocal (pair–site) chemical reactivity formalism of density functional theory

Specific nucleophile-electrophile interactions in nucleophilic aromatic substitutions

Spin-Philicity and Spin-Donicity as Auxiliary Concepts To Quantify Spin-Catalysis Phenomena

Structure-genotoxic activity relationships of pesticides: comparison of the results from several short-term assays

Structure–reactivity relationships for electrophilic sugars in interaction with nucleophilic biological targets

The Bonding Nature of Some Simple Sigmatropic Transition States from the Topological Analysis of the Electron Localization Function

The Markovnikov Regioselectivity Rule in the Light of Site Activation Models

The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory

Theoretical insights into the E1cB/E2 mechanistic dichotomy of elimination reactions

Theoretical study on CDK2 inhibitors using a global softness obtained from the density of states.

Time-Dependent DFT on Phytochrome Chromophores: A Way to the Right Conformer

Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene

Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid

π-Strain-Induced Electrophilicity in Small Cycloalkynes: A DFT Analysis of the Polar Cycloaddition of Cyclopentyne towards Enol Ethers