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| Indexado |
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| DOI | 10.1002/CPHC.202100428 | ||||
| Año | 2021 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
The analysis of the reaction force and its topology has provided a wide range of fruitful concepts in the theory of chemical reactivity over the years, allowing to identify chemically relevant regions along a reaction profile. The reaction force (RF), a projection of the Hellmann-Feynman forces acting on the nuclei of a molecular system onto a suitable reaction coordinate, is partitioned using the interacting quantum atoms approach (IQA). The exact IQA molecular energy decomposition is now shown to open a unique window to identify and quantify the chemical entities that drive or retard a chemical reaction. The RF/IQA coupling offers an extraordinarily detailed view of the type and number of elementary processes that take reactants into products, as tested on two sets of simple reactions.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | Barrales-Martinez, Cesar | Hombre |
Universidad de Chile - Chile
|
| 2 | Gutierrez-Oliva, Soledad | Mujer |
Pontificia Universidad Católica de Chile - Chile
|
| 3 | Toro-Labbe, Alejandro | Hombre |
Pontificia Universidad Católica de Chile - Chile
|
| 4 | Martin Pendas, Angel | Hombre |
Univ Oviedo - España
Universidad de Oviedo - España |
| 4 | Pendás, Ángel Martín | Hombre |
Universidad de Oviedo - España
Univ Oviedo - España |
| 4 | Martin Pendas, Angel | - |
Univ Oviedo - España
Universidad de Oviedo - España |
| Fuente |
|---|
| FONDECYT |
| Fondo Nacional de Desarrollo Científico y Tecnológico |
| Ministerio de Ciencia e Innovación |
| Spanish MICINN |
| FICyT |
| postdoctoral FONDECYT |
| Fundación para el Fomento en Asturias de la Investigación Científica Aplicada y la Tecnología |
| Agradecimiento |
|---|
| CBM acknowledges the Postdoctoral FONDECYT Grant No 3200949 for financial support. SGO and ATL acknowledge FONDECYT No 1201617 and 1181072, respectively. AMP thanks the spanish MICINN, grant PGC2018-095953-B-I00, and the FICyt, grant IDI/2018/000177, for financial support. |
| CBM acknowledges the Postdoctoral FONDECYT Grant N° 3200949 for financial support. SGO and ATL acknowledge FONDECYT N° 1201617 and 1181072, respectively. AMP thanks the spanish MICINN, grant PGC2018‐095953‐B‐I00, and the FICyt, grant IDI/2018/000177, for financial support. |