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Analysis of institutional authors

De Graaf, CornelisAuthorCarvajal Barba, Maria àngelsAuthorDomingo AAuthor

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June 12, 2020
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Metal-to-metal charge-transfer transitions: Reliable excitation energies from ab initio calculations

Publicated to:Theoretical Chemistry Accounts. 131 (9): 1-13 - 2012-09-01 131(9), DOI: 10.1007/s00214-012-1264-1

Authors: Domingo, Alex; Angels Carvajal, Maria; de Graaf, Coen; Sivalingam, Kanthen; Neese, Frank; Angeli, Celestino

Affiliations

ICREA, Barcelona 08010, Spain - Author
Institució Catalana de Recerca i Estudis Avançats - Author
Max Planck Inst Bioanorgan Chem, D-45470 Mulheim, Germany - Author
Max Planck Institute for Chemical Energy Conversion - Author
Univ Ferrara, Dipartimento Chim, I-44121 Ferrara, Italy - Author
Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, Spain - Author
Univ Strasbourg, Lab Chim Quant, Inst Chim, UMR 7177, F-67000 Strasbourg, France - Author
Universitat Rovira i Virgili - Author
Université de Strasbourg - Author
University of Ferrara - Author
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Abstract

A computational strategy is presented to describe excited states, involving the transfer of an electron from one metallic site to a neighboring metal center, the socalled metal-to-metal charge-transfer (MMCT) states. An accurate ab initio treatment of these states in transition metal compounds is intrinsically difficult for both timedependent density functional and wave function-based methods. The rather large dependence of the MMCT energies on the applied functional makes difficult to extract reliable estimates from density functional theory, while the standard multiconfigurational approach (complete active space SCF+ second-order perturbation theory) leads to severe intruder state problems and unrealistic, negative energies. The analysis of the failure of the multiconfigurational approach shows that the state-average orbitals are biased toward the ground state and strongly deficient to describe the MMCT state. We propose a method to improve the orbitals by gradually approaching as much as possible the state-specific description of the MMCT state in the reference wave function for the second-order perturbation treatment of the dynamic electron correlation. © Springer-Verlag 2012.

Keywords

2nd-order perturbation-theoryBasis-setsCaspt2Configuration-interactionDensity functionalsElectronic-structureExcited-statesInduced spin-crossoverMetal-to-metal charge transferNevpt2Optical-absorptionPhotoinduced magnetizationPhotomagnetismSelf-consistent-fieldTd-dft

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Theoretical Chemistry Accounts 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, 2012, it was in position 63/135, thus managing to position itself as a Q2 (Segundo Cuartil), in the category Chemistry, Physical. Notably, the journal is positioned en el Cuartil Q2 para la agencia Scopus (SJR) en la categoría Physical and Theoretical Chemistry.

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: 2.63, 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 2025-07-26, the following number of citations:

  • WoS: 29
  • Scopus: 31

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 2025-07-26:

  • 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: 40.
  • 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: 41 (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: 0.5.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

Leadership analysis of institutional authors

This work has been carried out with international collaboration, specifically with researchers from: France; Germany; Italy.

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Domingo Palau, Anna Maria) .