DFT theory of chemical reactivity
Unified outlook on molecule reactivity and chemical reactions
Article REF: AF6230 V1
DFT theory of chemical reactivity
Unified outlook on molecule reactivity and chemical reactions

Author : Alejandro TORO-LABBÉ

Publication date: January 10, 2011 | Lire en français

Logo Techniques de l'Ingenieur You do not have access to this resource.
Request your free trial access! Free trial

Already subscribed?

2. DFT theory of chemical reactivity

In DFT, the energy of a system with N electrons subjected to an external field u (r ) due to the nuclei that keeps the electrons in a region of space can be written as a function of N and a functional of u (r )

You do not have access to this resource.
Logo Techniques de l'Ingenieur

Exclusive to subscribers. 97% yet to be discovered!

You do not have access to this resource. Click here to request your free trial access!

Already subscribed?

Ongoing reading
DFT theory of chemical reactivity

Article included in this offer

"Physics and chemistry"

( 200 articles )

Complete knowledge base

Updated and enriched with articles validated by our scientific committees

Services

A set of exclusive tools to complement the resources

View offer details
Contact us
Contact our team FAQ