Nine questions on energy decomposition analysis
Artikel i vetenskaplig tidskrift, 2019
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?
status of the methods
energy decomposition analysis
partitioning
chemical bonding
interaction energy
Författare
Juan Andres
Universitat Jaume I De Castellon
Paul W. Ayers
McMaster University
Roberto A. Boto
CICECO
Ramon Carbo-Dorca
Universitat de Girona
Henry Chermette
Université de Lyon
Jerzy Cioslowski
Uniwersytet Szczecinski
Julia Contreras-Garcia
Sorbonne Université
David L. Cooper
University of Liverpool
Gernot Frenking
Philipps-Universität Marburg
Carlo Gatti
CICECO
Universitat Jaume I De Castellon
Farnaz Heidar-Zadeh
Universitat Jaume I De Castellon
Université du Luxembourg
Universitat de Girona
Laurent Joubert
Universite de Rouen
Angel Martin Pendas
Universidad de Oviedo
Eduard Matito
Basque Foundation for Science (Ikerbasque)
Universidad del Pais Vasco / Euskal Herriko Unibertsitatea
Istvan Mayer
Magyar Tudomanyos Akademia
Alston J. Misquitta
Queen Mary University of London
Yirong Mo
Western Michigan University
Julien Pilme
Sorbonne Université
Paul L. A. Popelier
University of Manchester
Manchester Institute of Biotechnology
Martin Rahm
Chalmers, Kemi och kemiteknik, Kemi och biokemi
Eloy RamosCordoba
Donostia International Physics Center
Universidad del Pais Vasco / Euskal Herriko Unibertsitatea
Pedro Salvador
Universitat de Girona
W. H. Eugen Schwarz
Universität Siegen
Tsinghua University
Shant Shahbazian
Shahid Beheshti University
Bernard Silvi
Sorbonne Université
Miquel Sola
Universitat de Girona
Krzysztof Szalewicz
University of Delaware
Vincent Tognetti
Universite de Rouen
Frank Weinhold
University of Wisconsin Madison
Émilie Laure Zins
Université Pierre et Marie Curie (UPMC)
Journal of Computational Chemistry
0192-8651 (ISSN) 1096-987X (eISSN)
Vol. 40 26 2248-2283Ämneskategorier
Fysikalisk kemi
Teoretisk kemi
Organisk kemi
DOI
10.1002/jcc.26003
PubMed
31251411