{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T17:07:45Z","timestamp":1790096865838,"version":"4.0.1"},"reference-count":69,"publisher":"American Chemical Society (ACS)","issue":"37","license":[{"start":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T00:00:00Z","timestamp":1788825600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["CRC\/SFB 1636 - 510943930 - A03 - B05"],"award-info":[{"award-number":["CRC\/SFB 1636 - 510943930 - A03 - B05"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,22]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Uracil, a fundamental RNA nucleobase, exhibits complex excited-state dynamics governed by nonadiabatic processes that prevent photodamage. Upon photoexcitation, population initially reaches the bright \u03c0\u03c0* (S2) state and subsequently relaxes to the dark n\u03c0* (S1) state via conical intersections, before returning to the ground state on picosecond\u2013nanosecond time scales. In this work, we investigate the ultrafast S2 \u2192 S1 relaxation pathway using time-dependent density functional theory (TD-DFT)-based nonadiabatic surface hopping dynamics in combination with simulated time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy of oxygen, nitrogen and carbon K-edges. This combined approach allows us to capture both electronic and nuclear motion during the ultrafast relaxation and to identify atom-specific contributions to the decay process. In particular, \u03c0\u03c0* to n\u03c0* transitions occurring within the first 140 fs leave traces in O 1s and C 1s NEXAFS signals, indicating C\u2550O bond elongations and torsional motion along the C\u2550C bond, respectively. Overall, our results provide a detailed picture of population transfer, electronic-state trapping, and structural evolution in photoexcited uracil.<\/jats:p>","DOI":"10.1021\/acsomega.6c06959","type":"journal-article","created":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T23:01:51Z","timestamp":1788908511000},"page":"56251-56264","source":"Crossref","is-referenced-by-count":0,"title":["A Theoretical Investigation\nof Nonadiabatic Dynamics\nand Time-Resolved NEXAFS Spectra of Uracil"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-6232-2889","authenticated-orcid":true,"given":"Bonasree","family":"Roy","sequence":"first","affiliation":[{"name":"University of Potsdam , , Karl-Liebknecht-Stra\u00dfe 24\u221225 , ,","place":["Potsdam, Germany, 14476"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1732-1826","authenticated-orcid":true,"given":"Evgenii","family":"Titov","sequence":"additional","affiliation":[{"name":"University of Potsdam , , Karl-Liebknecht-Stra\u00dfe 24\u221225 , ,","place":["Potsdam, Germany, 14476"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5988-5945","authenticated-orcid":true,"given":"Peter","family":"Saalfrank","sequence":"additional","affiliation":[{"name":"University of Potsdam , , Karl-Liebknecht-Stra\u00dfe 24\u221225 , ,","place":["Potsdam, Germany, 14476"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,8]]},"reference":[{"issue":"6","key":"2026092211035942700_cit1","doi-asserted-by":"publisher","first-page":"3540","DOI":"10.1021\/acs.chemrev.5b00444","article-title":"Quantum mechanical studies on the\nphotophysics and the photochemistry of nucleic acids and nucleobases","volume":"116","author":"Improta","year":"2016","journal-title":"Chem. 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