Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions-Reference-Cited by-同舟云学术

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Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions

Published:2015 Issue:27 Volume:17 Page:17797-17808
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Inostroza-Rivera Ricardo¹²³⁴⁵,Yahia-Ouahmed Meziane⁶⁷⁸⁹¹⁰,Tognetti Vincent⁶⁷⁸⁹¹⁰,Joubert Laurent⁶⁷⁸⁹¹⁰,Herrera Bárbara¹²³⁴⁵,Toro-Labbé Alejandro¹²³⁴⁵

Affiliation:

1. Nucleus Millenium Chemical Processes and Catalysis (CPC)

2. Laboratorio de Química Teórica Computacional (QTC)

3. Facultad de Química, Pontificia Universidad Católica de Chile

4. Santiago

5. Chile

6. Normandy Univ.

7. COBRA UMR 6014 & FR 3038

8. Université de Rouen

9. INSA Rouen

10. 1 rue Tesniére 76821 Mont St Aignan

Abstract

We present an atomic decomposition of the molecular energy, reaction force and reaction flux, which is based on Bader's atoms-in-molecules theory.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01515D

Reference64 articles.

1. E. G. Lewars , The concept of the potential energy surface, Computational Chemistry, Springer, 2nd edn, 2011

2. Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness

3. The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis

4. Reaction Force Analysis of the Effect of Mg(II) on the 1,3 Intramolecular Hydrogen Transfer in Thymine

5. Perspectives on the Reaction Force

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