| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394465 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠The NonCovalent Interaction (NCI) index applicability is extended to include ionic interactions. ⺠The characteristics of the reduced density gradient can be modeled thanks to the promolecular model. ⺠Quantitative comparison with AIM and ELF topologies in introduced. ⺠Shifts between density and ELF topologies are related with the relative hardness of ions.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Julia Contreras-GarcÃa, Mónica Calatayud, Jean-Philip Piquemal, J.M. Recio,