title: Visualizing and Quantifying Interactions in the Excited State.
abstract: Determining the location and nature of the electron pairs within a molecule provides an intuitive representation of electronic structures. Yet, most of the available theoretical representations are not suitable for describing excited state phenomena. The density overlap region indicator (DORI) scalar field, which depends only on the density and its derivatives, overcomes previous limitations, while keeping the intuitiveness of popular scalar fields. Here, its usefulness is demonstrated by pinpointing visual and numerical DORI signatures for both intra- and intermolecular excited state situations.
authors.affiliation: Laboratory for Computational Molecular Design, Ecole Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.
authors.forename: Laurent
authors.initials: L
authors.lastname: Vannay
authors.affiliation: Laboratory for Computational Molecular Design, Ecole Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.|CompuNet, Istituto Italiano di Tecnologia, via Morego 30, 16163, Genoa, Italy.
authors.forename: Eric
authors.initials: E
authors.lastname: Brémond
authors.affiliation: Laboratory for Computational Molecular Design, Ecole Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.|Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139, USA.
authors.forename: Piotr
authors.initials: P
authors.lastname: de Silva
authors.affiliation: Laboratory for Computational Molecular Design, Ecole Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.
authors.forename: Clémence
authors.initials: C
authors.lastname: Corminboeuf
keywords: DORI; bonding descriptors; electronic structures; excited states; noncovalent interactions