Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au3−[H2O]n (n = 0–2)

We performed the excited-state dynamics simulations for pyridine–water clusters and found the more water molecules involved in the cluster, the higher efficiency the water-splitting reaction has, which is qualitatively in consistent with a recent gas-phase experimental observations.

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Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

Physical Chemistry Chemical Physics ◽

10.1039/c5cp00019j ◽

2015 ◽

Vol 17 (12) ◽

pp. 7787-7799 ◽

Cited By ~ 30

Author(s):

Daniele Fazzi ◽

Mario Barbatti ◽

Walter Thiel

Keyword(s):

Excited State ◽

Relaxation Processes ◽

Nonadiabatic Dynamics ◽

Torsional Oscillations ◽

Excited State Dynamics ◽

Exciton Localization ◽

Bond Stretching ◽

Ring Puckering

Nonadiabatic excited-state dynamics reveal the exciton relaxation processes in oligothiophenes. Ultrafast deactivation and exciton localization are predicted to occur within 200 fs, involving bond stretching, ring puckering, and torsional oscillations.

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ULTRAFAST XUV SPECTROSCOPY TO PROBE CONICAL INTERSECTIONS AND EXCITED STATE DYNAMICS

Proceedings of the 74th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2019.wk01 ◽

2019 ◽

Author(s):

Arvinder Sandhu

Keyword(s):

Excited State ◽

Conical Intersections ◽

Excited State Dynamics ◽

Xuv Spectroscopy

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Excited-State Dynamics in the RNA Nucleotide Uridine 5’-Monophosphate Investigated by Femtosecond Broadband Transient Absorption Spectroscopy

10.26434/chemrxiv.7860023 ◽

2019 ◽

Author(s):

Matthew M. Brister ◽

Carlos Crespo-Hernández

Keyword(s):

Excited State ◽

Excited States ◽

Ground State ◽

Transient Absorption ◽

Electronic Energy ◽

Transient Absorption Spectroscopy ◽

Electronic Relaxation ◽

Vibrationally Excited ◽

Excited State Dynamics ◽

Π State

Damage to RNA from ultraviolet radiation induce chemical modifications to the nucleobases. Unraveling the excited states involved in these reactions is essential, but investigations aimed at understanding the electronic-energy relaxation pathways of the RNA nucleotide uridine 5’-monophosphate (UMP) have not received enough attention. In this Letter, the excited-state dynamics of UMP is investigated in aqueous solution. Excitation at 267 nm results in a trifurcation event that leads to the simultaneous population of the vibrationally-excited ground state, a longlived 1nOπ* state, and a receiver triplet state within 200 fs. The receiver state internally convert to the long-lived 3ππ* state in an ultrafast time scale. The results elucidate the electronic relaxation pathways and clarify earlier transient absorption experiments performed for uracil derivatives in solution. This mechanistic information is important because long-lived nπ* and ππ* excited states of both singlet and triplet multiplicities are thought to lead to the formation of harmful photoproducts.

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