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

chemical bonding

partitioning

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 Szczeciński

Julia Contreras-Garcia

Sorbonne Université

David L. Cooper

University of Liverpool

Gernot Frenking

Philipps-Universität Marburg

Carlo Gatti

Universitat Jaume I De Castellon

CICECO

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

Universidad del Pais Vasco/ Euskal Herriko Unibertsitatea

Basque Foundation for Science (Ikerbasque)

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

Manchester Institute of Biotechnology

University of Manchester

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

Tsinghua University

Universität Siegen

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 2248-2283

Ämneskategorier

Fysikalisk kemi

Teoretisk kemi

Organisk kemi

DOI

10.1002/jcc.26003

PubMed

31251411

Mer information

Senast uppdaterat

2019-10-04