Browsing Articles publicats (D-Q) by Subject "Electron distribution"

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules

Effect of basis set superposition error on the electron density of molecular complexes

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components

An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures

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Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom

The electron-pair density distribution of the 1,3Πu excited states of H2

Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms

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The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

A Simple Local Correlation Energy Functional for Spherically Confined Atoms from ab Initio Correlation Energy Density

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Electron Pair Distribution in Chemical Bond Formation

Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character

Resonance -assisted hydrogen bond- revisiting the original concept in the context of its criticism in the literature