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  4. Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap
 
research article

Simultaneous Visualization of Covalent and Non-Covalent Interactions Using Regions of Density Overlap

De Silva, Piotr  
•
Corminboeuf, Clemence  
2014
Journal of Chemical Theory and Computation

We introduce a density-dependent bonding descriptor that enables simultaneous visualization of both covalent and noncovalent interactions. The proposed quantity is tailored to reveal the regions of space, where the total electron density results from a strong overlap of shell, atomic, or molecular densities. We show that this approach is successful in describing a variety of bonding patterns as well as nonbonding contacts. The Density Overlap Regions Indicator (DORI) analysis is also exploited to visualize and quantify the concept of electronic compactness in supramolecular chemistry. In particular, the scalar field is used to compare the compactness in molecular crystals, with a special emphasis on quaterthiophene derivatives with enhanced charge mobilities.

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Type
research article
DOI
10.1021/ct500490b
Web of Science ID

WOS:000341543000018

Author(s)
De Silva, Piotr  
Corminboeuf, Clemence  
Date Issued

2014

Publisher

Amer Chemical Soc

Published in
Journal of Chemical Theory and Computation
Volume

10

Issue

9

Start page

3745

End page

3756

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCMD  
Available on Infoscience
July 1, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/104844
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