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Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?
(Kluwer Academic Publishers, 2014)
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(John Wiley and Sons Inc., 2017)
The dual descriptor to measure local reactivity on buckminster fullerenes: an analysis within the framework of conceptual dft
(SPRINGER, 2010)
The Buckminster fullerene C-60 molecule was analyzed from the point of view of global and local reactivity. In particular, the dual descriptor-a local reactivity descriptor derived from conceptual density functional ...
Using the reactivity-selectivity descriptor Delta f(r) in organic chemistry
(2007)
This chapter discusses the uses of reactivity–selectivity descriptor in organic chemistry. The reactivity–selectivity descriptor that characterizes the reactive behavior of the different topological regions within a molecule ...
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 ...
Using the Reactivity-Selectivity Descriptor Df(r) in Organic Chemistry
(2007)
This chapter discusses the uses of reactivity–selectivity descriptor in organic chemistry. The reactivity–selectivity descriptor that characterizes the reactive behavior of the different topological regions within a molecule ...
Possible use of group 4 metallocene methyl cations as potential neutralizers for FOX-7
(Wiley-VCH Verlag, 2014)
Reactivity descriptors for the activity of molecular mn4 catalysts for the oxygen reduction reaction
(2016)
Similarities are established between well-known reactivity descriptors of metal electrodes for their activity in the oxygen reduction reaction (ORR) and the reactivity of molecular catalysts, in particular macrocyclic MN4 ...