Information‐theoretic approach in density functional theory and its recent applications to chemical problems

C Rong, B Wang, D Zhao, S Liu - Wiley Interdisciplinary …, 2020 - Wiley Online Library
Using simple functionals of the electron density to appreciate and quantify molecular
structure and chemical reactivity properties is a recent endeavor in density functional theory …

Shannon entropy as a new measure of aromaticity, Shannon aromaticity

S Noorizadeh, E Shakerzadeh - Physical Chemistry Chemical Physics, 2010 - pubs.rsc.org
Based on the local Shannon entropy concept in information theory, a new measure of
aromaticity is introduced. This index, which describes the probability of electronic charge …

The Fisher information of single-particle systems with a central potential

E Romera, P Sánchez-Moreno, JS Dehesa - Chemical physics letters, 2005 - Elsevier
The Fisher information of single-particle systems with a central potential, which is a gradient
functional of their quantum-mechanical probability density, is studied in detail in the position …

Characteristic features of Shannon information entropy of confined atoms

KD Sen - The Journal of chemical physics, 2005 - pubs.aip.org
The Shannon information entropy of 1-normalized electron density in position and
momentum space S r and S p⁠, and the sum ST⁠, respectively, are reported for the ground …

On the relationship between densities of Shannon entropy and Fisher information for atoms and molecules

S Liu - The Journal of chemical physics, 2007 - pubs.aip.org
An analytical relationship between the densities of the Shannon entropy and Fisher
information for atomic and molecular systems has been established in this work. Two …

Belief Fisher–Shannon information plane: Properties, extensions, and applications to time series analysis

JE Contreras-Reyes, O Kharazmi - Chaos, Solitons & Fractals, 2023 - Elsevier
This paper introduce the belief Fisher–Shannon (BFS) information plane based on basic
probability assignment concept. Moreover, upper and lower bounds of BFS information are …

3D Information-Theoretic Analysis of the Simplest Hydrogen Abstraction Reaction

RO Esquivel, M Molina-Espíritu… - The Journal of Physical …, 2023 - ACS Publications
We investigate the course of an elementary chemical reaction from the perspective of
information theory in 3 D space through the hypersurface of several information-theoretic (IT) …

The confined helium atom: An information–theoretic approach

CR Estañon, HE Montgomery Jr… - … Journal of Quantum …, 2024 - Wiley Online Library
In this article, we study the helium atom confined in a spherical impenetrable cavity by using
informational measures. We use the Ritz variational method to obtain the energies and wave …

Benchmark values of S hannon entropy for spherically confined hydrogen atom

LG Jiao, LR Zan, YZ Zhang… - International Journal of …, 2017 - Wiley Online Library
The information‐theoretic measure of confined hydrogen atom has been investigated
extensively in the literature. However, most of them were focused on the ground state and …

Fisher–Shannon plane and statistical complexity of atoms

JC Angulo, J Antolín, KD Sen - Physics Letters A, 2008 - Elsevier
Using the Hartree–Fock non-relativistic wave functions in the position and momentum
spaces, the statistical measure of complexity C, due to López-Ruiz, Mancini, and Calbet for …