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Grant support

We acknowledge the spanish MICINN, grant PID2021-122763NB-I00 and the FICyT, grant IDI/2021/000054 for financial support. TRR gratefully acknowledges DGTIC/UNAM for computer time (LANCAD-UNAM-DGTIC 250).

Analysis of institutional authors

Guevara-Vela JmAuthor

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April 3, 2023
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Review
Hybrid Gold

Atoms in molecules in real space: a fertile field for chemical bonding

Publicated to:PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 25 (15): 10231-10262 - 2023-03-15 25(15), DOI: 10.1039/d2cp05540f

Authors: Pendás, A.M.; Francisco, E.; Suárez, D.; Costales, A.; Díaz, N.; Munárriz, J.; Rocha-Rinza, T.; Guevara-Vela, J.M.

Affiliations

Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, Madrid 28049, Spain. - Author
Depto. Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, Spain. ampendas@uniovi.es. - Author
Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, Delegación Coyoacán, México City C.P. 04510, Mexico. - Author
Univ Autonoma Madrid, Dept Quim Fis Aplicada, Madrid 28049, Spain - Author
Univ Nacl Autonoma Mexico, Inst Quim, Circuito Exterior,Ciudad Univ,Delegac Coyoacan, Mexico City 04510, Mexico - Author
Univ Oviedo, Dept Quim Fis & Analit, Oviedo 33006, Spain - Author
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Abstract

In this perspective, we review some recent advances in the concept of atoms-in-molecules from a real space perspective. We first introduce the general formalism of atomic weight factors that allows unifying the treatment of fuzzy and non-fuzzy decompositions under a common algebraic umbrella. We then show how the use of reduced density matrices and their cumulants allows partitioning any quantum mechanical observable into atomic or group contributions. This circumstance provides access to electron counting as well as energy partitioning, on the same footing. We focus on how the fluctuations of atomic populations, as measured by the statistical cumulants of the electron distribution functions, are related to general multi-center bonding descriptors. Then we turn our attention to the interacting quantum atom energy partitioning, which is briefly reviewed since several general accounts on it have already appeared in the literature. More attention is paid to recent applications to large systems. Finally, we consider how a common formalism to extract electron counts and energies can be used to establish an algebraic justification for the extensively used bond order-bond energy relationships. We also briefly review a path to recover one-electron functions from real space partitions. Although most of the applications considered will be restricted to real space atoms taken from the quantum theory of atoms in molecules, arguably the most successful of all the atomic partitions devised so far, all the take-home messages from this perspective are generalizable to any real space decompositions.

Keywords

correlated wave-functionsdensity-functional theoryelectron localizability indicatorenergy decomposition schemehydrogen-bondmaximum probability domainsnatural orbitalsnumerical-integrationreaction-mechanismsInteracting quantum atoms

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal PHYSICAL CHEMISTRY CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2023, it was in position 9/40, thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics, Atomic, Molecular & Chemical.

From a relative perspective, and based on the normalized impact indicator calculated from the Field Citation Ratio (FCR) of the Dimensions source, it yields a value of: 9.8, which indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: Dimensions Jul 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-07-20, the following number of citations:

  • WoS: 5
  • Scopus: 21

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-07-20:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 18.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 22 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.5.
  • The number of mentions on the social network X (formerly Twitter): 3 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://repositorio.uam.es/handle/10486/708296

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: Mexico.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: Last Author (GUEVARA VELA, JOSE MANUEL).