Browsing Departament de Química by Subject "Electronic structure"

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

The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization

Erratum: "The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization" [J. Chem Phys. 122, 014109 (2005)]

Selected configuration interaction with truncation energy error and application to the Ne atom

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Critical analysis and extension of the Hirshfeld atoms in molecules

Local spin analysis and chemical bonding

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: A combined QTAIM, stress tensor and MO perspective

Salient signature of van der Waals interactions

The Coulomb Hole of Ne atom

Partition of optical properties into orbital contributions

Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s

Connecting and combining rules of aromaticity: towards a unified theory of aromaticity

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Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?