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Characterization of Pt n (n = 2-12) clusters through global reactivity descriptors and vibrational spectroscopy, a theoretical study
(Elsevier Science, 2012-02)
Geometric, magnetic and electronic features, vibrational frequencies and global reactivity descriptors of Pt n (n = 1-12) were studied in the present work within the framework of the density functional theory. Structures ...
Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
(Elsevier Science, 2012-10)
This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor ...
QSAR Classification of Anticancer Heterocyclichydrazones with Reactivity Descriptors
(IGI GLOBAL, 2021-01)
In this study, validated PLS-DA models that discriminate heterocyclichydrazones with potentanticancer activity (GI50/IC50<50x10-6M) from those with low activity (GI50/IC50>=50x10-6M) against the cancer cell lines HCT-116 ...
A scale of atomic electronegativity based on floating spherical gaussian orbital approach
(Wiley VCH Verlag, 2021-06-14)
Electronegativity (χ) is an old yet valuable concept having multidisciplinary applications. To advance the understanding of this concept, an electronegativity model has been proposed based on polarizability within the ...