Nine Question on Energy Decomposition Analysis

The paper collects the answers of the authors to the following questions: 1. Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? 2. Does the adoption of a given partition scheme imply a set of more precise definitions...

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Detalhes bibliográficos
Autores: Andrés, Juan, Ayers, Paul W., Boto, Roberto A., Carbó-Dorca, Ramon, Chermette, Henry, Cioslowski, Jerzy, Contreras-García, Julia, Cooper, David L., Frenking, Gernot, Gatti, Carlo, Heidar-Zadeh, Farnaz, Joubert, Laurent, Martin Pendas, Ángel, Matito i Gras, Eduard, Mayer, István, Misquitta, Alston J., Mo, Yirong, Pilmé, Julien, Popelier, Paul L.A., Rahm, Martin, Ramos Cordoba, Eloy, Salvador Sedano, Pedro, Schwarz, W.H. Eugen, Shahbazian, Shant, Silvi, Bernard, Solà i Puig, Miquel, Szalewicz, Krzysztof, Tognetti, Vincent, Weinhold, Frank, Zins, Émilie-Laure
Formato: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2019
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/16952
Acesso em linha:http://hdl.handle.net/10256/16952
Access Level:acceso abierto
Palavra-chave:Química quàntica
Enllaços químics
Quantum chemistry
Chemical bonds
Descrição
Resumo:The paper collects the answers of the authors to the following questions: 1. Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes? 2. Does the adoption of a given partition scheme imply a set of more precise definitions of the underlying chemical concepts? 3. How can one use the results of a partition scheme to improve the clarity of definitions of concepts? 4. Are partition schemes subject to scientific Darwinism? If so, what is the influence of a community's sociological pressure in the 'natural selection' process? 5. To what extent does/can/should investigated systems influence the choice of a particular partition scheme? 6. Do we need more focused chemical validation of Energy Decomposition Analysis (EDA) methodology and descriptors/ terms in general? 7. Is there any interest in developing common benchmarks and test sets for cross-validation of methods? 8. Is it possible to contemplate a unified partition scheme (let us call it the 'standard model' of partitioning), that is proper for all applications in chemistry, in the foreseeable future or even in principle? 9. In the end, science is about experiments and the real world. Can one, therefore, use any experiment or experimental data be used to favor one partition scheme over another?

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