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Frontiers in Chemistry|April 11, 2022
The Dual Descriptor Reveals the Janus-Faced Behaviour of DiiodineJorge I Martínez-ArayaJournal of Computational Chemistry|July 23, 2016
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 moleculesJorge I Martínez-ArayaJournal of Molecular Modeling|March 12, 2025
Theoretical evidence of the CO reduction by a Mo-based complex: a DFT study based on the reaction force decomposed into four componentsJorge I Martínez-ArayaJournal of Computational Chemistry|October 19, 2021
Analysis in silico of chemical reactivity employing the local hyper-softness in some classic aromatic compounds, boron aromatic clusters and all-metal aromatic clustersJorge I Martínez-Araya, Rafael IslasJournal of Molecular Graphics & Modelling|August 5, 2022
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complexSamir Kenouche, Jorge I Martínez-ArayaJournal of Computational Chemistry|April 21, 2021
The density polarization reveals directions of electron displacements due to the substituent effect: Analysis performed on a metal-organic Mo-Oxo catalystJorge I Martínez-Araya, Christophe MorellJournal of Molecular Modeling|January 20, 2018
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 moleculesJorge I Martínez-Araya, Daniel Glossman-MitnikACS Omega|December 7, 2020
KID Procedure Applied on the [(PY5Me2)MoO]+ ComplexDaniel Glossman-Mitnik, Jorge I Martínez-ArayaJournal of Molecular Modeling|December 31, 2017
Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysisDiana Yepes, Jorge I Martínez-Araya, Pablo JaqueJournal of Molecular Graphics & Modelling|October 24, 2022
Theoretical investigation of the effect of O⋯M={Ti,Zr,Hf} interactions on the sensitivity of energetic N-nitro compoundsNassima Bachir, Samir Kenouche, Jorge I Martínez-ArayaPageof 3