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Journal articles

Nine questions on energy decomposition analysis

Juan Andres 1 Paul Ayers 2 Roberto Boto 3 Ramon Carbó‐dorca 4 Henry Chermette 5 Jerzy Cioslowski Julia Contreras‐garcía 6 David Cooper 7 Gernot Frenking 8 Carlo Gatti 9 Farnaz Heidar‐zadeh 10, 11 Laurent Joubert 12 Ángel Martín Pendás 13 Eduard Matito 14, 15 István Mayer 16 Alston j. Misquitta 17 Yirong Mo 18 Julien Pilme 6 Paul Popelier 19 Martin Rahm 20 Eloy Ramos‐cordoba 14, 15 Pedro Salvador 21 W. Schwarz 22, 23 Shant Shahbazian 24 Bernard Silvi 6 Miquel Sola 21 Krzysztof Szalewicz 25 Vincent Tognetti 12 Frank Weinhold 26 Émilie‐laure Zins 27
Abstract : 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?
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Submitted on : Thursday, October 24, 2019 - 9:29:18 AM
Last modification on : Wednesday, March 16, 2022 - 3:45:33 AM

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Juan Andres, Paul Ayers, Roberto Boto, Ramon Carbó‐dorca, Henry Chermette, et al.. Nine questions on energy decomposition analysis. Journal of Computational Chemistry, Wiley, 2019, 40 (26), pp.2248-2283. ⟨10.1002/jcc.26003⟩. ⟨hal-02330538⟩



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