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research article

Visualizing and Quantifying Interactions in the Excited State

Vannay, Laurent Alexis Clément  
•
de Silva, Piotr  
•
Bremond, Eric  
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2016
Chemistry European Journal

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. We here demonstrate its usefulness by pinpointing visual and numerical DORI signatures for both intra- and intermolecular excited state situations.

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Type
research article
DOI
10.1002/chem.201603914
Web of Science ID

WOS:000390600900024

Author(s)
Vannay, Laurent Alexis Clément  
de Silva, Piotr  
Bremond, Eric  
Corminboeuf, Clemence  
Date Issued

2016

Publisher

Wiley-V C H Verlag Gmbh

Published in
Chemistry European Journal
Volume

22

Start page

1

End page

9

Subjects

bonding descriptors

•

DORI

•

electronic structures

•

excited states

•

noncovalent interactions

Editorial or Peer reviewed

NON-REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
September 30, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/129612
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