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Analysis of institutional authors

Gomez, SandraCorresponding Author

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December 9, 2024
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Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction

Publicated to: JOURNAL OF CHEMICAL PHYSICS. 160 (11): 114303- - 2024-03-21 160(11), DOI: 10.1063/5.0197895

Authors: Daria, Alberto Martin Santa; Hernandez-Rodriguez, Javier; Ibele, Lea M; Gomez, Sandra

Affiliations

Univ Paris Saclay, Inst Chim Phys, CNRS, UMR 8000, F-91405 Orsay, France - Author
Univ Salamanca, Dept Quim Fis, Salamanca 37008, Spain - Author

Abstract

To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based on excitation energies and oscillator strengths. Twelve singlet and 12 triplet states are treated using TD-B3LYP-D3/6-31+G** for the electronic structure, and the nuclei are propagated with the Tully surface hopping method. Using time-dependent density functional theory, we are able to predict the bond cleavage that takes place on the S1 surface as well as the ultrafast deactivation from the Rydberg n-3s state to the n pi*. After showing that triplet states and higher-lying singlet states do not play any crucial role during the early dynamics (i.e., the first 300 fs), the SA(6)-CASSCF(8,11)/aug-cc-pVDZ method is used as an electronic structure and the outcome of the non-adiabatic dynamic simulations is recomputed. Gas-phase ultrafast electron diffraction spectra are computed for both electronic structure methods, showing significantly different results.

Keywords

AtomBasis-setsBorn-oppenheimerCoherent motionConical intersectionsCyclic-ketonesDensity-functional theoryMolecular-dynamicsPhotochemical ring expansionState

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Physical and Theoretical Chemistry.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-12-08:

  • Google Scholar: 2
  • WoS: 2
  • Scopus: 2

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 2025-12-08:

  • 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: 8.
  • 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: 8 (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: 9.
  • The number of mentions on the social network X (formerly Twitter): 11 (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.

Leadership analysis of institutional authors

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

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 (GOMEZ RODRIGUEZ, SANDRA).

the author responsible for correspondence tasks has been GOMEZ RODRIGUEZ, SANDRA.

Awards linked to the item

S.G. acknowledges the Maria Zambrano grant for the attraction of international talent (NextGenEU funds) and the USAL grant "Programa Propio C1." The authors acknowledge the funding by Spanish Ministry of Science and Innovation (No. MCIN/AEI/10.13039/501100011033) under Grant No. PID2020-113147GA-I00. This research has made use of the high performance computing resources of the Castilla y Leon Supercomputing Center (SCAYLE), financed by the European Regional Development Fund (ERDF). L.M.I. acknowledges the support of the ANR Q-DeLight project (Grant No. ANR-20-CE29-0014) of the French Agence Nationale de la Recherche. All authors acknowledge the COST Actions CA18212 (MD-GAS) and CA21101 (COSY) for fruitful discussions.