Browsing by Subject "Density functionals"

Fuzzy set Theory and Quantum Chemistry

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

Sobre els mapes de semblança quàntica molecular

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

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces?

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

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

Sobre les relacions lineals d'energia lliure: mesures de semblança molecular quàntica sobre funcions de densitat electrònica modificad

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

Negative Fukui functions: new insights based on electronegativity equalization

Relations among several nuclear and electronic density functional reactivity indexes

Energy partitioning for "fuzzy" atoms

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Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

Density functional energy decomposition into one- and two-atom contributions

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

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands

Critical thoughts on computing atom condensed Fukui functions

One- and two-center physical space partitioning of the energy in the density functional theory

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Importance of the basis set for the spin-state energetics of iron complexes

Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives

A new all-round density functional based on spin states and SN2 barriers