Nine questions on energy decomposition analysis
Journal article, 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

Author

Juan Andres

Universitat Jaume I De Castellon

Paul W. Ayers

McMaster University

Roberto A. Boto

CICECO

Ramon Carbo-Dorca

University of Girona

Henry Chermette

Université de Lyon

Jerzy Cioslowski

Uniwersytet Szczeciński

Julia Contreras-Garcia

Sorbonne University

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

University of Luxembourg

University of Girona

Laurent Joubert

University of Rouen

Angel Martin Pendas

University of Oviedo

Eduard Matito

University of the Basque Country (UPV/EHU)

Basque Foundation for Science (Ikerbasque)

Istvan Mayer

Hungarian Academy of Sciences

Alston J. Misquitta

Queen Mary University of London

Yirong Mo

Western Michigan University

Julien Pilme

Sorbonne University

Paul L. A. Popelier

Manchester Institute of Biotechnology

University of Manchester

Martin Rahm

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Eloy RamosCordoba

Donostia International Physics Center

University of the Basque Country (UPV/EHU)

Pedro Salvador

University of Girona

W. H. Eugen Schwarz

Tsinghua University

University of Siegen

Shant Shahbazian

Shahid Beheshti University

Bernard Silvi

Sorbonne University

Miquel Sola

University of Girona

Krzysztof Szalewicz

University of Delaware

Vincent Tognetti

University of Rouen

Frank Weinhold

University of Wisconsin Madison

Émilie Laure Zins

Pierre and Marie Curie University (UPMC)

Journal of Computational Chemistry

0192-8651 (ISSN) 1096-987X (eISSN)

Vol. 40 26 2248-2283

Subject Categories

Physical Chemistry

Theoretical Chemistry

Organic Chemistry

DOI

10.1002/jcc.26003

PubMed

31251411

More information

Latest update

10/4/2019