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Understanding chemical reactivity in extended systems:exploring models of chemical softness in carbon nanotubes
(2018)
Chemical reactivity towards electron transfer is captured by the Fukui function. However, this is not well defined when the system or its ions have degenerate or pseudo-degenerate ground states. In such a case, the first-order ...
Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines
(Springer International Publishing, 2017)
Reactive nitrogen species mediated cross-stress tolerance in plants
(Academic Press, 2020)
The ever-changing environmental conditions constantly challenge plants with biotic and abiotic cues causing severe crop losses worldwide. These external stresses stimulate plant responses and adaptations. Priming, which ...
Density functional based reactivity parameters: Thermodynamic or kinetic concepts?
(2010)
The Density Functional Theory of chemical reactivity has provided and effective way to develop a mathematical
framework for many empirical chemical concepts. In this work, the relation of some of the proposed
indexes ...