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Artículo
Electron-pair entropic and complexity measures in atomic systems
(Wiley, 2019)
The two-electron atomic densities are analysed in both position and momentum spaces in terms of different information-theoretic measures, such as disequilibrium, Shannon entropy, shape complexity and its corresponding ...
Artículo
3D information-theoretic analysis of the simplest hydrogen abstraction reaction
(American Chemical Society, 2023-07-21)
We investigate the course of an elementary chemical reaction from the perspective of information theory in 3D space through the hypersurface of several information-theoretic (IT) functionals such as disequilibrium (D), ...
Artículo
Analysis of correlation and ionization from pair distributions in many-electron systems
(Springer, 2021-07-22)
Jensen–Shannon divergence is used to quantify the discrepancy between the Hartree–Fock pair density and the product of its marginals for different N-electron systems, enclosing neutral atoms (with nuclear charge Z = N) and ...
Artículo
Information-theoretical analysis of Dirac and nonrelativistic quantum oscillators
(American Physical Society, 2023-08-23)
An information-theoretical study of the Dirac oscillator and the usual quantum oscillator is provided, in terms of the respective spatial densities. The comparative analysis is grounded on the values of Shannon entropy, ...
Artículo
Entropic and complexity measures in atomic and molecular systems
(MDPI, 2023)
Both entropy and complexity are central concepts for the understanding and development of Information Theory, playing an essential role in the increasingly numerous applications in a huge diversity of fields. Adequate ...