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Mostrando ítems 1-10 de 1978
Study of the Orbital Hardness and the Kohn-Sham Radius on Single Monoatomic Anions
(WILEY, 2011)
Within the Kohn-Sham framework and for a series of single charged monatomic anions, the orbital hardness is calculated as a change in the frontier eigenvalue, which is equivalent to integrate the local hardness function ...
ISOMORPHIC LOCAL HARDNESS AND POSSIBLE LOCAL VERSION OF HARD–SOFT ACIDS–BASES PRINCIPLE
(CRC PRESS INC., 2013)
An information-theoretic resolution of the ambiguity in the local hardness
(Royal Society of Chemistry, 2014)
The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
Is the fukui function a right descriptor of hard-hard interactions?
(Journal of Physis Chemical A 2004, 108, 2487-2491, 2004)
Intramolecular interactions along the reaction path of keto-enol tautomerism: fukui functions as local softnesses and charges as local hardnesses
(ELSEVIER SCIENCE PUBLISHERS B.V., 2004)
Relationships between the third-order reactivity indicators in chemical density-functional theory
(AMER INST PHYSICS, 2009)
Relationships between third-order reactivity indicators in the closed system [N, v(r)], open system [mu, v(r)], and density [rho(r)] pictures are derived. Our method of derivation unifies and extends known results. Among ...
The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms
(AMER CHEMICAL SOC, 2011-02-25)
In the course of a reaction it is the shape of the Fukui potential that guides a
distant reagent toward the site where an electrophile/nucleophile is willing to accept/
donate charge. In this paper we explore the ...
Improved Split-Plot and Multistratum Designs
(Amer Statistical Assoc, 2015-04-03)
Many industrial experiments involve some factors whose levels are harder to set than others. The best way to deal with these is to plan the experiment carefully as a split-plot, or more generally a multistratum, design. ...