The DOI matches its Crossref record; 45 of the 45 references it cites were found in a registry or an index.
Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
Open accessAbstract
A comprehensive effort in photodynamical ab initio simulations of the ultrafast deactivation pathways for all five nucleobases adenine, guanine, cytosine, thymine, and uracil is reported. These simulations are based on a complete nonadiabatic surface-hopping approach using extended multiconfigurational wave functions. Even though all five nucleobases share the basic internal conversion mechanisms, the calculations show a distinct grouping into purine and pyrimidine bases as concerns the complexity of the photodynamics. The purine bases adenine and guanine represent the most simple photodeactivation mechanism with the dynamics leading along a diabatic ππ* path directly and without barrier to the conical intersection seam with the ground state. In the case of the pyrimidine bases, the dynamics starts off in much flatter regions of the ππ* energy surface due to coupling of several states. This fact prohibits a clear formation of a single reaction path. Thus, the photodynamics of the pyrimidine bases is much richer and includes also nπ* states with varying importance, depending on the actual nucleobase considered. Trapping in local minima may occur and, therefore, the deactivation time to the ground state is also much longer in these cases. Implications of these findings are discussed ( i ) for identifying structural possibilities where singlet/triplet transitions can occur because of sufficient retention time during the singlet dynamics and ( ii ) concerning the flexibility of finding other deactivation pathways in substituted pyrimidines serving as candidates for alternative nucleobases.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Molecular dynamics with electronic transitions
Tully, J. C. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459170 · Cited by 4,000
Enzymatic incorporation of a new base pair into DNA and RNA extends the genetic alphabet
Piccirilli, J. A., Benner, S. A., Krauch, T., Moroney, S. E., & Benner, S. A. (1990) · Nature · doi:10.1038/343033a0 · Cited by 638
Barbatti, M., Granucci, G., Persico, M., Ruckenbauer, M., Vazdar, M., Eckert-Maksić, M., & Lischka, H. (2007) · Journal of Photochemistry and Photobiology A: Chemistry · doi:10.1016/j.jphotochem.2006.12.008 · Cited by 500
Self-citationBase stacking controls excited-state dynamics in A·T DNA
Crespo-Hernández, C. E., Cohen, B., & Kohler, B. (2005) · Nature · doi:10.1038/nature03933 · Cited by 461
Lischka, H., Shepard, R., Pitzer, R. M., Shavitt, I., Dallos, M., Müller, T., Szalay, P. G., Seth, M., Kedziora, G. S., Yabushita, S., et al. (2001) · Physical Chemistry Chemical Physics · doi:10.1039/b008063m · Cited by 433
Self-citationBonačić‐Koutecký, V., Koutecký, J., & Michl, J. (1987) · Angewandte Chemie International Edition in English · doi:10.1002/anie.198701701 · Cited by 432
Canuel, C., Mons, M., Piuzzi, F., Tardivel, B., Dimicoli, I., & Elhanine, M. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1850469 · Cited by 407
Hudock, H. R., Levine, B. G., Thompson, A. L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Stolow, A., & Martínez, T. J. (2007) · The Journal of Physical Chemistry A · doi:10.1021/jp0723665 · Cited by 380
Intrinsic Lifetimes of the Excited State of DNA and RNA Bases
Kang, H., Lee, K. T., Jung, B., Ko, Y. J., & Kim, S. K. (2002) · Journal of the American Chemical Society · doi:10.1021/ja027627x · Cited by 375
Ullrich, S., Schultz, T., Zgierski, M. Z., & Stolow, A. (2004) · Physical Chemistry Chemical Physics · doi:10.1039/b316324e · Cited by 347
Cited by
Improta, R., Santoro, F., & Blancafort, L. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00444 · Cited by 499
Progress and Challenges in the Calculation of Electronic Excited States
González, L., Escudero, D., & Serrano‐Andrés, L. (2012) · ChemPhysChem · doi:10.1002/cphc.201100200 · Cited by 429
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
Wolf, T. J. A., Myhre, R. H., Cryan, J. P., Coriani, S., Squibb, R. J., Battistoni, A., Berrah, N., Bostedt, C., Bucksbaum, P., Coslovich, G., et al. (2017) · Nature Communications · doi:10.1038/s41467-017-00069-7 · Cited by 197
Peng, X.-L., Ruiz-Barragan, S., Li, Z.-S., Li, Q.-S., & Blancafort, L. (2016) · Journal of Materials Chemistry C · doi:10.1039/c5tc03322e · Cited by 181
Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces
Park, J. W., Al-Saadon, R., MacLeod, M. K., Shiozaki, T., & Vlaisavljevich, B. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00496 · Cited by 155
Metadata
- Authors
- Barbatti, M., Aquino, A. J. A., Szymczak, J. J., Nachtigallová, D., Hobza, P., & Lischka, H.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2010-11-29
- Volume
- 107
- Issue
- 50
- Pages
- 21453-21458
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2054198704
- Cited by
- 444
- References
- 45
- FWCI
- 15.71
- Type
- journal article
- Language
- en
- Open access
- green
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. https://app.cochat.ai/papers/10.1073/pnas.1014982107
- The paper
- Barbatti, M., Aquino, A. J. A., Szymczak, J. J., Nachtigallová, D., Hobza, P., & Lischka, H. (2010). Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.1014982107
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
