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 …

Several applications of quantum mechanics and information theory to chemical reactivity
problems are presented with emphasis on equivalence of variational principles for the …

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) …

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 …

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 …

Shannon entropy (S), Fisher information (I) and a measure equivalent to Fisher-Shannon
complexity (C IS) of a ro-vibrational state of diatomic molecules (O 2, O 2+, NO, NO+) with …

The quantum information measures and complexity of the modified Mobius squared plus
Eckart (MMSE) potential are presented in this paper. First, the energy eigenvalues and wave …

On the basis of a density-based quantification of the steric effect [Liu, SBJ Chem. Phys.
2007, 126, 244103], the origin of the internal rotation barrier between the eclipsed and …

We study the Born–Oppenheimer dynamics within a model for a coupled electron–nuclear
motion. Differential Shannon entropies are calculated from the time-dependent probability …

We explore quantum uncertainty relations involving the Fisher information functionals I x and
I p evaluated, respectively, on a wavefunction Ψ (x) defined on a D-dimensional …