Literature DB >> 31251411

Nine questions on energy decomposition analysis.

Juan Andrés1, Paul W Ayers2, Roberto A Boto3, Ramon Carbó-Dorca4, Henry Chermette5, Jerzy Cioslowski6, Julia Contreras-García7, David L Cooper8, Gernot Frenking9, Carlo Gatti10, Farnaz Heidar-Zadeh11, Laurent Joubert12, Ángel Martín Pendás13, Eduard Matito14,15, István Mayer16, Alston J Misquitta17, Yirong Mo18, Julien Pilmé7, Paul L A Popelier19,20, Martin Rahm21, Eloy Ramos-Cordoba14, Pedro Salvador22, W H Eugen Schwarz23,24, Shant Shahbazian25, Bernard Silvi7, Miquel Solà22, Krzysztof Szalewicz26, Vincent Tognetti12, Frank Weinhold27, Émilie-Laure Zins28.   

Abstract

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?
© 2019 Wiley Periodicals, Inc. © 2019 Wiley Periodicals, Inc.

Entities:  

Keywords:  chemical bonding; energy decomposition analysis; interaction energy; partitioning; status of the methods

Year:  2019        PMID: 31251411     DOI: 10.1002/jcc.26003

Source DB:  PubMed          Journal:  J Comput Chem        ISSN: 0192-8651            Impact factor:   3.376


  15 in total

1.  Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach.

Authors:  Misbah Asif; Hasnain Sajid; Khurshid Ayub; Mazhar Amjad Gilani; Mohammed Salim Akhter; Tariq Mahmood
Journal:  J Mol Model       Date:  2021-08-10       Impact factor: 1.810

2.  Energy Decomposition Analysis Coupled with Natural Orbitals for Chemical Valence and Nucleus-Independent Chemical Shift Analysis of Bonding, Stability, and Aromaticity of Functionalized Fulvenes: A Bonding Insight.

Authors:  Sai Manoj N V T Gorantla; Kartik Chandra Mondal
Journal:  ACS Omega       Date:  2021-07-06

3.  In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts.

Authors:  Stefano Racioppi; Martin Rahm
Journal:  Chemistry       Date:  2021-11-12       Impact factor: 5.020

4.  EDA-NOCV Calculation for Efficient N2 Binding to the Reduced Ni3S8 Complex: Estimation of Ni-N2 Intrinsic Interaction Energies.

Authors:  Sai Manoj N V T Gorantla; Kartik Chandra Mondal
Journal:  ACS Omega       Date:  2021-12-02

5.  Path-dependency of energy decomposition analysis & the elusive nature of bonding.

Authors:  Jordi Poater; Diego M Andrada; Miquel Solà; Cina Foroutan-Nejad
Journal:  Phys Chem Chem Phys       Date:  2022-01-26       Impact factor: 3.676

6.  Bonding and stability of donor ligand-supported heavier analogues of cyanogen halides (L')PSi(X)(L).

Authors:  Sai Manoj N V T Gorantla; Maria Francis; Sudipta Roy; Kartik Chandra Mondal
Journal:  RSC Adv       Date:  2021-02-10       Impact factor: 3.361

7.  EDA-NOCV Analysis of Donor-Base-Stabilized Elusive Monomeric Aluminum Phosphides [(L)P-Al(L'); L, L' = cAACMe, NHCMe, PMe3].

Authors:  Maria Francis; Sudipta Roy
Journal:  ACS Omega       Date:  2022-02-10

8.  Metal-Halogen Bonding Seen through the Eyes of Vibrational Spectroscopy.

Authors:  Vytor P Oliveira; Bruna L Marcial; Francisco B C Machado; Elfi Kraka
Journal:  Materials (Basel)       Date:  2019-12-20       Impact factor: 3.623

9.  Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives.

Authors:  Abel Idrice Adjieufack; Cyrille Nouhou Nana; Joseph Ketcha-Mbadcam; Ibrahim Mbouombouo Ndassa; Juan Andrés; Mónica Oliva; Vicent Sixte Safont
Journal:  ACS Omega       Date:  2020-08-24

10.  NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation.

Authors:  Yinchun Jiao; Frank Weinhold
Journal:  Molecules       Date:  2020-09-04       Impact factor: 4.411

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