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Grant support

C.R. gratefully acknowledges the University of Vienna within the uni:docs programme for financial support. The computational results have been achieved in part using the Vienna Scientific Cluster (VSC). The authors thank M. Boggio-Pasqua for fruitful discussions.

Analysis of institutional authors

Rauer, ClemensAuthorNogueira, Juan JAuthor

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March 29, 2023
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Article
Hybrid Gold

Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics

Publicated to:JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 138 (49): 15911-15916 - 2016-12-14 138(49), DOI: 10.1021/jacs.6b06701

Authors: Rauer, Clemens; Nogueira, Juan J; Marquetand, Philipp; Gonzalez, Leticia

Affiliations

Univ Vienna, Fac Chem, Inst Theoret Chem, Wahringer Str 17, A-1090 Vienna, Austria - Author

Abstract

The formation of cyclobutane thymine dimers is one of the most important DNA carcinogenic photolesions induced by ultraviolet irradiation. The long debated question whether thymine dimerization after direct light excitation involves singlet or triplet states is investigated here for the first time using nonadiabatic molecular dynamics simulations. We find that the precursor of this [2 + 2] cycloaddition reaction is the singlet doubly pi(2)pi*(2) excited state, which is spectroscopically rather dark. Excitation to the bright (1)pi pi* or dark (1)n pi* excited states does not lead to thymine dimer formation. In all cases, intersystem crossing to the triplet states is not observed during the simulated time, indicating that ultrafast dimerization occurs in the singlet manifold. The dynamics simulations also show that dimerization takes place only when conformational control happens in the doubly excited state.

Keywords

ChannelDamageDimerizationExcited-statesPyrimidine dimersRepairStrandsTriplet-stateUv-irradiated dna

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 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, 2016, it was in position 10/166, thus managing to position itself as a Q1 (Primer Cuartil), in the category Chemistry, Multidisciplinary.

From a relative perspective, and based on the normalized impact indicator calculated from World Citations provided by WoS (ESI, Clarivate), it yields a value for the citation normalization relative to the expected citation rate of: 1.53. This 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: ESI Nov 14, 2024)

This information is reinforced by other indicators of the same type, which, although dynamic over time and dependent on the set of average global citations at the time of their calculation, consistently position the work at some point among the top 50% most cited in its field:

  • Weighted Average of Normalized Impact by the Scopus agency: 2.41 (source consulted: FECYT Feb 2024)
  • Field Citation Ratio (FCR) from Dimensions: 7.93 (source consulted: Dimensions Jul 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-07-16, the following number of citations:

  • WoS: 61
  • Scopus: 73

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 2025-07-16:

  • 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: 84.
  • 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: 85 (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: 66.
  • The number of mentions on the social network Facebook: 1 (Altmetric).
  • The number of mentions on the social network X (formerly Twitter): 4 (Altmetric).
  • The number of mentions in news outlets: 7 (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: Austria.

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 (RAUER, CLEMENS) .