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

Journal of computational chemistry, 2021-06, Vol.42 (16), p.1118-1125

2021

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Explaining the High Catalytic Activity in Bis(indenyl)methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach

Chemphyschem, 2023-01, Vol.24 (2), p.e202200488-n/a

2023

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Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial-equatorial decomposition: a DFT study

Physical chemistry chemical physics : PCCP, 2019-07, Vol.21 (3), p.1661-16614

2019

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

Journal of computational chemistry, 2022-01, Vol.43 (1), p.29-42

2022

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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

Journal of computational chemistry, 2016-09, Vol.37 (25), p.2279-2303

Martínez-Araya, Jorge I.

2016

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

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (41), p.23553-23562

2020

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Physicochemical and Theoretical Characterization of a New Small Non-Metal Schiff Base with a Differential Antimicrobial Effect against Gram-Positive Bacteria

International journal of molecular sciences, 2022-02, Vol.23 (5), p.2553

2022

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

Journal of molecular modeling, 2018-01, Vol.24 (1), p.33-8, Article 33

2018

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Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Journal of mathematical chemistry, 2024-02, Vol.62 (2), p.461-475

Martínez-Araya, Jorge I.

2024

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The dual descriptor potential

Journal of mathematical chemistry, 2024-05, Vol.62 (5), p.1094-1112

Martínez-Araya, Jorge I.

2024

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KID Procedure Applied on the [(PY5Me2)MoO]+ Complex

ACS omega, 2020-12, Vol.5 (47), p.30549-30555

2020

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Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices

Journal of molecular graphics & modelling, 2024-06, Vol.129, p.108728-108728, Article 108728

2024

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1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-01, Vol.125 (3), p.801-815

2021

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The Dual Descriptor Reveals the Janus-Faced Behaviour of Diiodine

Frontiers in chemistry, 2022-03, Vol.10, p.869110-869110

Martínez-Araya, Jorge I

2022

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

Journal of molecular modeling, 2018-01, Vol.24 (1), p.31-31, Article 31

2018

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

Arabian journal of chemistry, 2018-05, Vol.11 (4), p.554-563

2018

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The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations

Chemical physics letters, 2022-08, Vol.801, p.139708, Article 139708

2022

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Correction: Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Journal of mathematical chemistry, 2024, Vol.62 (6), p.1520-1520

Martínez-Araya, Jorge I.

2024

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Correction: Why local softness and local hyper-softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?

Journal of mathematical chemistry, 2024, Vol.62 (7), p.1779-1779

Martínez-Araya, Jorge I.

2024

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Correction: The dual descriptor potential

Journal of mathematical chemistry, 2024, Vol.62 (8), p.2081-2082

Martínez-Araya, Jorge I.

2024

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Theoretical investigation of the effect of O⋯M={Ti,Zr,Hf} interactions on the sensitivity of energetic N-nitro compounds

Journal of molecular graphics & modelling, 2023-01, Vol.118, p.108341-108341, Article 108341

2023

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A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex

Journal of molecular graphics & modelling, 2022-11, Vol.116, p.108273-108273, Article 108273

2022

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The effect of {O,N}=X⋯M={Ti,Zr,Hf} interactions on the sensitivity of CNO2 trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis

Journal of molecular graphics & modelling, 2024-01, Vol.126, p.108645-108645, Article 108645

2024

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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

Journal of molecular modeling, 2018-02, Vol.24 (2), p.42-42, Article 42

2018

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Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity

Journal of molecular modeling, 2018-02, Vol.24 (2), p.1-11

2018

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

Explaining the High Catalytic Activity in Bis(indenyl)methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach

Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial-equatorial decomposition: a DFT study

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

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

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

Physicochemical and Theoretical Characterization of a New Small Non-Metal Schiff Base with a Differential Antimicrobial Effect against Gram-Positive Bacteria

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

Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

The dual descriptor potential

KID Procedure Applied on the [(PY5Me2)MoO]+ Complex

Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices

1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity

The Dual Descriptor Reveals the Janus-Faced Behaviour of Diiodine

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

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

The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations

Correction: Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Correction: Why local softness and local hyper-softness are more appropriate local reactivity descriptors than dual descriptor and Fukui functions?

Correction: The dual descriptor potential

Theoretical investigation of the effect of O⋯M={Ti,Zr,Hf} interactions on the sensitivity of energetic N-nitro compounds

A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex

The effect of {O,N}=X⋯M={Ti,Zr,Hf} interactions on the sensitivity of CNO2 trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis

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

Assessment of ten density functionals through the use of local hyper–softness to get insights about the catalytic activity

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