Insights into the chemical meanings of the reaction electronic flux
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1730-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1730-7 | ||
| 245 | 0 | 0 | |a Insights into the chemical meanings of the reaction electronic flux |h [Elektronische Daten] |c [Christophe Morell, Vincent Tognetti, Emmanuelle Bignon, Elise Dumont, Noemi Hernandez-Haro, Barbara Herrera, André Grand, Soledad Gutiérrez-Oliva, Laurent Joubert, Alejandro Toro-Labbé, Henry Chermette] |
| 520 | 3 | |a The negative derivative of the chemical potential with respect to the reaction coordinate is called reaction electronic flux and has recently focused a wide interest to better understand chemical reactions at molecular level. After much consideration, it is now well accepted that positive REF values are associated with spontaneous processes, while negative REF ones translate unspontaneous phenomena. These characteristics of the REF are based on a thermodynamic analogy and have been shown right through computational results. In this paper, we develop two analytical expressions of the REF in both the canonical and the grand canonical ensembles. The connection between both equations is established. They are then analyzed, and some arguments are put forward to support the alleged characteristic of the REF and its ability to properly discriminate spontaneous from unspontaneous phenomena. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Conceptual DFT |2 nationallicence | |
| 690 | 7 | |a Chemical potential |2 nationallicence | |
| 690 | 7 | |a Reaction electronic flux |2 nationallicence | |
| 690 | 7 | |a Spontaneous process |2 nationallicence | |
| 700 | 1 | |a Morell |D Christophe |u Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100, Villeurbanne, France |4 aut | |
| 700 | 1 | |a Tognetti |D Vincent |u Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan. Cedex, France |4 aut | |
| 700 | 1 | |a Bignon |D Emmanuelle |u Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100, Villeurbanne, France |4 aut | |
| 700 | 1 | |a Dumont |D Elise |u Laboratoire de Chimie, UMR 5182, CNRS Ecole Normale Supérieure de Lyon, Lyon, France |4 aut | |
| 700 | 1 | |a Hernandez-Haro |D Noemi |u CEA Grenoble -INAC/SCIB/LAN (UMR-E n°3 CEA-UJF), CEA-Grenoble, 17, rue des Martyrs, 38054, Grenoble Cedex 9, France |4 aut | |
| 700 | 1 | |a Herrera |D Barbara |u Nucleus Millenium Chemical Processes and Catalysis (CPC), Laboratorio de Quimica Teorica Computacional (QTC), Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile |4 aut | |
| 700 | 1 | |a Grand |D André |u CEA Grenoble -INAC/SCIB/LAN (UMR-E n°3 CEA-UJF), CEA-Grenoble, 17, rue des Martyrs, 38054, Grenoble Cedex 9, France |4 aut | |
| 700 | 1 | |a Gutiérrez-Oliva |D Soledad |u Nucleus Millenium Chemical Processes and Catalysis (CPC), Laboratorio de Quimica Teorica Computacional (QTC), Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile |4 aut | |
| 700 | 1 | |a Joubert |D Laurent |u Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan. Cedex, France |4 aut | |
| 700 | 1 | |a Toro-Labbé |D Alejandro |u Nucleus Millenium Chemical Processes and Catalysis (CPC), Laboratorio de Quimica Teorica Computacional (QTC), Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile |4 aut | |
| 700 | 1 | |a Chermette |D Henry |u Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100, Villeurbanne, France |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-7 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1730-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1730-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Morell |D Christophe |u Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100, Villeurbanne, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Tognetti |D Vincent |u Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan. Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Bignon |D Emmanuelle |u Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100, Villeurbanne, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Dumont |D Elise |u Laboratoire de Chimie, UMR 5182, CNRS Ecole Normale Supérieure de Lyon, Lyon, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Hernandez-Haro |D Noemi |u CEA Grenoble -INAC/SCIB/LAN (UMR-E n°3 CEA-UJF), CEA-Grenoble, 17, rue des Martyrs, 38054, Grenoble Cedex 9, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Herrera |D Barbara |u Nucleus Millenium Chemical Processes and Catalysis (CPC), Laboratorio de Quimica Teorica Computacional (QTC), Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Grand |D André |u CEA Grenoble -INAC/SCIB/LAN (UMR-E n°3 CEA-UJF), CEA-Grenoble, 17, rue des Martyrs, 38054, Grenoble Cedex 9, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gutiérrez-Oliva |D Soledad |u Nucleus Millenium Chemical Processes and Catalysis (CPC), Laboratorio de Quimica Teorica Computacional (QTC), Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Joubert |D Laurent |u Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan. Cedex, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Toro-Labbé |D Alejandro |u Nucleus Millenium Chemical Processes and Catalysis (CPC), Laboratorio de Quimica Teorica Computacional (QTC), Facultad de Quimica, Pontificia Universidad Catolica de Chile, Santiago, Chile |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chermette |D Henry |u Université de Lyon, Institut des Sciences Analytiques, UMR 5280, CNRS, Université Claude Bernard Lyon 1, 5 rue de la Doua, 69100, Villeurbanne, France |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/11(2015-11-01), 1-7 |x 1432-881X |q 134:11<1 |1 2015 |2 134 |o 214 | ||