Nine questions on energy decomposition analysis - Normandie Université
Article Dans Une Revue Journal of Computational Chemistry Année : 2019

Nine questions on energy decomposition analysis

1 Universitat Jaume I = Jaume I University
2 McMaster University [Hamilton, Ontario]
3 Universidade de Aveiro
4 IQCC - Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona
5 Chemometrics and theoretical chemistry. - Chimiométrie et chimie théorique
6 LCT - Laboratoire de chimie théorique
7 University of Liverpool
8 Philipps Universität Marburg = Philipps University of Marburg
9 ISTM-CNR [Perugia - Milano] - Istituto di Scienze e Tecnologie Molecolari = Institute of Molecular Science and Technologies
10 uni.lu - Université du Luxembourg = University of Luxembourg = Universität Luxemburg
11 Queen's University [Kingston, Canada]
12 COBRA - Chimie Organique et Bioorganique : Réactivité et Analyse
13 Universidad de Oviedo = University of Oviedo
14 UPV / EHU - Universidad del País Vasco [Espainia] / Euskal Herriko Unibertsitatea [España] = University of the Basque Country [Spain] = Université du pays basque [Espagne]
15 DIPC - Donostia International Physics Center
16 MTA - Hungarian Academy of Sciences
17 QMUL - Queen Mary University of London
18 Western Michigan University [Kalamazoo]
19 University of Manchester [Manchester]
20 Chalmers University of Technology [Göteborg]
21 UdG - Universitat de Girona = University of Girona
22 THU - Tsinghua University [Beijing]
23 University of Siegen = Universität Siegen [Siegen]
24 Shahid Beheshti University
25 University of Delaware [Newark]
26 University of Wisconsin-Madison
27 MONARIS - De la Molécule aux Nanos-objets : Réactivité, Interactions et Spectroscopies
Jerzy Cioslowski
  • Fonction : Auteur
David Cooper
  • Fonction : Auteur
  • PersonId : 886282
Yirong Mo
  • Fonction : Auteur
  • PersonId : 876177
Julien Pilme
Paul Popelier
  • Fonction : Auteur
  • PersonId : 876046
Bernard Silvi
  • Fonction : Auteur
  • PersonId : 963111

Résumé

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?

Domaines

Chimie

Dates et versions

hal-02330538 , version 1 (24-10-2019)

Identifiants

Citer

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

Altmetric

Partager

More