Browsing by Author "Kjønstad, Eirik"

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All Molecular Surfaces are Equal: Demanding Invariance of Predictions in Linear Single-Variable Models

Kjønstad, Eirik; Moxnes, John Fredrik; Jensen, Tomas Lunde; Unneberg, Erik (2016)

The molecular surface has been suggested to be a region of the molecule where information of non-covalent intermolecular interactions is present. Many workers have pursued this idea by constructing models based on statistical ...
A Critical Investigation of Proposed Electrostatic Corrections to Quantum Mechanical Volumes: The Importance of Variation and the Irrelevance of Imbalance

Kjønstad, Eirik; Moxnes, John Fredrik; Jensen, Tomas Lunde; Unneberg, Erik (2016)

The crystal density of neutral and ionic molecular crystals is remarkably well approximated by the enclosed volume of molecular surfaces, where these surfaces are defined as regions of constant and small electron density. ...