ArticlePhysical chemistry chemical physics : PCCP2014
Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics.
Article in Physical chemistry chemical physics : PCCP, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- A Theoretical Investigation of Nonadiabatic Dynamics and Time-Resolved NEXAFS Spectra of Uracil.ACS omega · 2026Article
- Gradients not needed: ML-driven propagation of nonadiabatic molecular dynamics without reference gradients.Chemical science · 2026Article
- Electronic Relaxation Dynamics of 6-Azauracil: The Effect of Ring Substitution on Intersystem Crossing.The journal of physical chemistry. A · 2025Article
- Unraveling the Relaxation Dynamics of Uracil: Insights from Time-Resolved X-ray Photoelectron Spectroscopy.Journal of the American Chemical Society · 2025Article
- Vertical Excitation Energies and Lifetimes of the Two Lowest Singlet Excited States of Cytosine, 5-Aza-cytosine, and the Triazine Family: Quantum Mechanics-Molecular Mechanics Studies.Journal of chemical theory and computation · 2023Article
- Deep learning study of tyrosine reveals that roaming can lead to photodamage.Nature chemistry · 2022Article
- Disclosing the Role of C4-Oxo Substitution in the Photochemistry of DNA and RNA Pyrimidine Monomers: Formation of Photoproducts from the Vibrationally Excited Ground State.The journal of physical chemistry letters · 2022Article
- Photophysical Deactivation Mechanisms of the Pyrimidine Analogue 1-Cyclohexyluracil.Molecules (Basel, Switzerland) · 2021Article
- Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases.Molecules (Basel, Switzerland) · 2021Article
- Photoprotecting Uracil by Coupling with Lossy Nanocavities.The journal of physical chemistry letters · 2020Article
- Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways.Structural dynamics (Melville, N.Y.) · 2020Article
- Photochemical pathways in nucleobases measured with an X-ray FEL.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2019Article
- Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene.Chemistry (Weinheim an der Bergstrasse, Germany) · 2018Article
- Insights into the deactivation of 5-bromouracil after ultraviolet excitation.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2017Article
- Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2.Molecules (Basel, Switzerland) · 2016Article
- The origin of efficient triplet state population in sulfur-substituted nucleobases.Nature communications · 2016Article
- Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture.The journal of physical chemistry letters · 2016Article
- Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation.Scientific reports · 2016Article
- A Combination of Chemometrics and Quantum Mechanics Methods Applied to Analysis of Femtosecond Transient Absorption Spectrum of Ortho-Nitroaniline.Scientific reports · 2016Article
- A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil.The journal of physical chemistry. A · 2015Article
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4 authors.
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Abstract
Ab initio molecular dynamics simulations have been performed in order to investigate the relaxation dynamics of uracil after UV excitation in gas phase. Intersystem crossing (ISC) has been included for the first time into time-dependent simulations of uracil, allowing the system to relax in the singlet as well as in the triplet states. The results show a qualitatively different picture than similar simulations that include singlet states only. The inclusion of ISC effectively quenches the relaxation to the singlet ground state and instead privileges transitions from the low-lying nπ* state (S1) to a ππ* triplet state (T2) followed by rapid internal conversion to the lowest triplet state.
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