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List of works by Jorge Ignacio Martínez-Araya

A 3D visualization of the substituent effect : A brief analysis of two components of the operational formula of dual descriptor for open-shell systems.

scientific article published on 27 December 2017

A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules

article

A statistical thermodynamics view of electron density polarisation: application to chemical selectivity

scientific article published on 19 October 2020

A theoretical assessment of antioxidant capacity of flavonoids by means of local hyper–softness

article published in 2018

An intermediate level of approximation for computing the dual descriptor.

scientific article published on 16 November 2012

Analysis in silico of chemical reactivity employing the local hyper‐softness in some classic aromatic compounds, boron aromatic clusters and all‐metal aromatic clusters

scientific article published on 21 October 2021

Assessment of seventeen density functionals to estimate the global reactivity of C20 in the framework of the conceptual density functional theory

scientific article published in 2022

Assessment of ten density functionals through the use of local hyper-softness to get insights about the catalytic activity : Iron-based organometallic compounds for ethylene polymerization as testing molecules.

scientific article

Computational nanochemistry report on the oxicams--conceptual DFT indices and chemical reactivity.

scientific article published on 20 May 2013

Correction: Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges.

scientific article published on 2 November 2015

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential.

scientific article

Possible Use of Group 4 Metallocene Methyl Cations as Potential Neutralizers for FOX-7

Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

scientific article published on 09 May 2012

Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis.

scientific article published on 29 December 2017

The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal‐organic Mo‐Oxo catalyst

scientific article published on 21 April 2021

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