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Nine questions on energy decomposition analysis

Authors: Juan Andrés; Paul W. Ayers; Roberto Álvarez Boto; Ramon Carbó-Dorca; Henry Chermette; Jerzy Cioslowski; Julia Contreras-Garcia; +23 Authors

Nine questions on energy decomposition analysis

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? © 2019 Wiley Periodicals, Inc.

Countries
Spain, Spain, United Kingdom, Italy, United Kingdom, France, Spain, Spain, Italy, United Kingdom
Keywords

330, Enllaços químics, chemical bonding, Chemical bonds, status of the methods, Energy Decomposition Analysis (EDA, energy decomposition analysis, 004, partitioning, [CHIM] Chemical Sciences, [CHIM]Chemical Sciences, Humans, Quantum Theory, Thermodynamics, Química quàntica, Quantum chemistry, interaction energy

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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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