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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 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?

Wiley

Author: 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
Date: 2020 February 15
Abstract: 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?
Document access: http://hdl.handle.net/2072/372180
Language: eng
Publisher: Wiley
Rights: Tots els drets reservats
Subject: Química quàntica
Enllaços químics
Quantum chemistry
Chemical bonds
Title: Nine Question on Energy Decomposition Analysis
Type: info:eu-repo/semantics/article
Repository: Recercat

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