Nine questions on energy decomposition analysis
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Otros documentos de la autoría: Andres, Juan; Ayers, Paul; A. Boto, Roberto; Carbo-Dorca, Ramon; Chermette, henry; Cioslowski, Jerzy; Contreras‐García, Julia; Cooper, David L.; Frenking, Gernot; Gatti, Carlo; Heidar-Zadeh, Farnaz; Joubert, Laurent; Martín Pendás, Angel; Matito, Eduard
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
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Título
Nine questions on energy decomposition analysisAutoría
Fecha de publicación
2019-06-28Editor
WileyCita bibliográfica
ANDRÉS, Juan, et al. Nine questions on energy decomposition analysis. Journal of computational chemistry, 2019, 40.26: 2248-2283.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26003Versión
info:eu-repo/semantics/acceptedVersionPalabras clave / Materias
Resumen
The paper collects the answers of the authors to the following questions:
Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes?
... [+]
The paper collects the answers of the authors to the following questions:
Is the lack of precision in the definition of many chemical concepts one of the reasons for the coexistence of many partition schemes?
Does the adoption of a given partition scheme imply a set of more precise definitions of the underlying chemical concepts?
How can one use the results of a partition scheme to improve the clarity of definitions of concepts?
Are partition schemes subject to scientific Darwinism? If so, what is the influence of a community's sociological pressure in the “natural selection” process?
To what extent does/can/should investigated systems influence the choice of a particular partition scheme?
Do we need more focused chemical validation of Energy Decomposition Analysis (EDA) methodology and descriptors/terms in general?
Is there any interest in developing common benchmarks and test sets for cross‐validation of methods?
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?
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? [-]
Derechos de acceso
© 2019 Wiley Periodicals, Inc.
"This is the peer reviewed version of the following article: ANDRÉS, Juan, et al. Nine questions on energy decomposition analysis. Journal of computational chemistry, 2019, 40.26: 2248-2283, which has been published in final form at https://doi.org/10.1002/jcc.26003. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions."
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