Influence of confinement on atomic and molecular reactivity indicators in DFT
Abstract
Spatial confinement of atoms and molecules influences electronic structures, energy
* Corresponding authors
a Vrije Universiteit Brussel (Free University of Brussels, VUB), Department of General Chemistry (ALGC), Pleinlaan, 2, Brussels, Belgium
b Department of Chemistry, University of Durham, South Road, Durham, UK
Spatial confinement of atoms and molecules influences electronic structures, energy
A. Borgoo, D. J. Tozer, P. Geerlings and F. De Proft, Phys. Chem. Chem. Phys., 2008, 10, 1406 DOI: 10.1039/B716727J
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