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

Martínez-Araya, Jorge I.

doi:10.1007/s10910-023-01539-8

Cited by 2 publications

(1 citation statement)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…53 Better predictive power of the softness/hypersoftness over FF/dual index has recently been advocated by Martinez-Araya. 54 The local hypersoftness https://doi.org/10.26434/chemrxiv-2024-0vttl ORCID: https://orcid.org/0000-0003-2807-8101 Content not peer-reviewed by ChemRxiv. License: CC BY 4.0 𝑠 (2)…”

Section: Hyperhardness and Hypersoftnessmentioning

confidence: 99%

Hyperhardness and hypersoftness of atoms and their ions

Zaklika,

Ordon,

Komorowski

2024

Preprint

View full text Add to dashboard Cite

The theory of reactivity based on cDFT has been supplemented with the new method of calculation of the atomic and local indices. With the use of previously derived relationship of the electron density gradient to the softness kernel and to the linear response function we deliver analytical scheme to obtain significant reactivity indices - the electron density derivatives: local softness s(r), local hypersoftness [∂s(r)/∂N] for atoms. The global hyperhardness and the global derivative [∂S/∂N] have also been obtained. The local derivatives have been applied in the analysis of responses of atoms to perturbation by an external potential ∆v(r) by the alchemical approach. The vital role of the local softness has been confirmed; the potential role of the hypersoftness has been indicated for reactions in a confinement.

show abstract

Section: Hyperhardness and Hypersoftnessmentioning

confidence: 99%

Hyperhardness and hypersoftness of atoms and their ions

Zaklika,

Ordon,

Komorowski

2024

Preprint

View full text Add to dashboard Cite

show abstract

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

2024

The Journal of Chemical Physics

View full text Add to dashboard Cite

Analysis of electron wavefunction is a key component of quantum chemistry investigations and is indispensable for the practical research of many chemical problems. After more than ten years of active development, the wavefunction analysis program Multiwfn has accumulated very rich functions, and its application scope has covered numerous aspects of theoretical chemical research, including charge distribution, chemical bond, electron localization and delocalization, aromaticity, intramolecular and intermolecular interactions, electronic excitation, and response property. This article systematically introduces the features and functions of the latest version of Multiwfn and provides many representative examples. Through this article, readers will be able to fully understand the characteristics and recognize the unique value of Multiwfn. The source code and precompiled executable files of Multiwfn, as well as the manual containing a detailed introduction to theoretical backgrounds and very rich tutorials, can all be downloaded for free from the Multiwfn website (http://sobereva.com/multiwfn).

show abstract

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

Abstract: Why local hyper-softness is a more appropriate local reactivity descriptor than dual descriptor and Fukui function?

Cited by 2 publications

References 29 publications

Hyperhardness and hypersoftness of atoms and their ions

Hyperhardness and hypersoftness of atoms and their ions

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Contact Info

Product

Resources

About