ArticleThe journal of physical chemistry letters2013
Monitoring Non-Adiabatic Dynamics of the RNA Base Uracil by UV-Pump-IR-Probe Spectroscopy.
Article in The journal of physical chemistry letters, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed.
- Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.Journal of chemical theory and computation · 2022Article
- Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going.Journal of the American Chemical Society · 2020Article
- Recent advances in multidimensional ultrafast spectroscopy.Royal Society open science · 2018Review
- Insights into the deactivation of 5-bromouracil after ultraviolet excitation.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2017Article
- Probing electronic and vibrational dynamics in molecules by time-resolved photoelectron, Auger-electron, and X-ray photon scattering spectroscopy.Faraday discussions · 2015Article
- Deciphering the photochemical mechanisms describing the UV-induced processes occurring in solvated guanine monophosphate.Frontiers in chemistry · 2015Article
- Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics.Physical chemistry chemical physics : PCCP · 2014Article
- Femtosecond stimulated Raman spectroscopy of the cyclobutane thymine dimer repair mechanism: a computational study.Journal of the American Chemical Society · 2014Article
- Probing the Conical Intersection Dynamics of the RNA Base Uracil by UV-Pump Stimulated-Raman-Probe Signals; Ab Initio Simulations.Journal of chemical theory and computation · 2014Article
- Time-resolved broadband Raman spectroscopies: a unified six-wave-mixing representation.The Journal of chemical physics · 2013Article
- Broadband infrared and Raman probes of excited-state vibrational molecular dynamics: simulation protocols based on loop diagrams.Physical chemistry chemical physics : PCCP · 2013Article
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3 authors.
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Abstract
Resolving the excited state dynamics of DNA- and RNA- nucleobases has attracted considerably attention. UV irradiation of the isolated nucleobases leads to the population of an electronic excited state which is quenched by internal conversion mediated by conical intersections on an ultrafast timescale. We present non-adiabatic on-the-fly molecular dynamics simulations of the UV-pump-IR-probe signal of the pyrimidine nucleobase uracil using a novel semiclassical protocol which takes into account the path integral over the excited state vibrational dynamics and properly describes the joint temporal and spectral resolution of the technique. Simulations of vibrational motions of carbonyl fingerprint modes in the electronically excited states reveal clear signatures of different relaxation pathways on a timescale of hundreds of femtoseconds which arise from an ultrafast branching in the excited state. We show that the inherent temporal and spectral resolution of the technique is not purely instrumental but also depends on the vibrational fluctuation timescale.
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