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New Perspectives on the Role of Frontier Molecular Orbitals in the Study of Chemical Reactivity: A Review
(Brazilian Chemical Soc, 2016-01-01)
Molecular orbitals play a crucial role in the understanding of the chemical reactivity at the atomic level and are important descriptors for the rationalization of various chemical reactions. In this context, the molecular ...
Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi Gomez (KPG) method. I. Theoretical analysis
(RJPBCS Research Journal Pharmaceutical, 2018)
The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...
Computer tool to evaluate the cue reactivity of chemically dependent individuals
(Elsevier B.V., 2017-03-01)
Background and objective: Anxiety is one of the major influences on the dropout of relapse and treatment of substance abuse treatment. Chemically dependent individuals need (CDI) to be aware of their emotional state in ...
Understanding chemical reactivity in extended systems: Exploring models of chemical softness in carbon nanotubes
(Beijing University Press, 2018)
Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations
(2018-07-01)
Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising ...
Phase Equilibria for Quaternary Mixtures in Esterification Reaction Systems
(Planta Piloto de Ingeniería Química, 2003-09)
This paper examines the effect of the simultaneous chemical and phase equilibrium on the conceptual design of reactive distillation processes. Esterification of acetic acid with methanol, ethanol and butanol are examined. ...
Computing the Fukui Function in solid-state chemistry: application to alkaline earth oxides bulk and surfaces
(American Chemical Society, 2020)
Fukui functions (FFs) are chemical descriptors that are useful to explain the reactivity of systems toward electron transfer. Whereas they have been widely employed for molecules, their application to extended systems is ...