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Development of a robust algorithm to compute reactive azeotropes
(Brazilian Soc Chemical EngSao PauloBrasil, 2006)
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
(2020-12-05)
Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer ...
Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics
(Cambridge Univ Press, 2020-01-01)
In the present study we employ electronic structure calculations (based on Density Functional Theory -DFT approach) and Fully Atomistic Reactive Molecular Dynamics (FARMD) simulations (based on ReaxFF reactive force field) ...
Molecular interactions from the density functional theory for chemical reactivity: the interaction energy between two-reagents
(Frontiers Media, 2022)
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner. Determining whether a pair ...
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 ...
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 ...
Sensing the quantized reactivity of graphene
(2021-09-08)
We demonstrated that the variations measured in the quantum capacitance of single-layer graphene, envisioned here as a conceptual molecular model, depend on the chemical reactivity of the molecule and can be used as an ...
Modeling of Phase and Chemical Equilibrium on the Quaternary System Acetic Acid, n-Butanol, Water and n-ButylAcetate
(The Berkeley Electronic Press, 2009-09)
The correlation of the data for phase and chemical equilibrium in acetic acid-n-butanol-watern- butylacetate is presented. The azeotropic properties, the topological structure and the existence of a reactive azeotrope are ...
Local electrophilicity
(Springer Verlag, 2018)
© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. In this work some possibilities for deriving a local electrophilicity are studied. First, we consider the original definition proposed by Chattaraj, Maiti, and ...
Molecular vibrational constants and chemical bonding in five-membered heteratomic compounds
(1985)
By means of the force field and mean amplitudes of vibration of furan, thiophene, selenophene and tellurophene molecules, we have concluded that the ground-state aromaticity order in the series is thiophene > tellurophene ...