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Creators/Authors contains: "Marsili, Emanuele"

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  1. ; ; ; ; ; ; (, The Journal of Physical Chemistry Letters)
    In this work, we study the quantum dynamics of the isomerization associated with the primary event in vision employing a model for the 2-cis-penta-2,4-dieniminium cation (cis-PSB3). We aim to demonstrate that the observed relationship between a specific wag mode and the reaction quantum yield emerges naturally from wavepacket propagation. To do so, we address two previously undetected methodological issues related to (i) establishing the appropriate level of convergence of the quantum dynamics calculations, and (ii) describing the emergence of distinct oscillatory behaviors during the formation of the cis and trans isomers in the ground state following cis-PSB3 photoexcitation. The two issues are strictly related, since only upon reliable convergence, the simulated dynamics is able to capture the large amplitude motion associated with the torsional and wag deformations in the region of the reactive bond. 
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    Free, publicly-accessible full text available August 21, 2026
  2. ; ; ; ; ; ; ; ; ; ; et al (, Nature Communications)
    Abstract The lack of a theory capable of connecting the amino acid sequence of a light-absorbing protein with its fluorescence brightness is hampering the development of tools for understanding neuronal communications. Here we demonstrate that a theory can be established by constructing quantum chemical models of a set of Archaerhodopsin reporters in their electronically excited state. We found that the experimentally observed increase in fluorescence quantum yield is proportional to the computed decrease in energy difference between the fluorescent state and a nearby photoisomerization channel leading to an exotic diradical of the protein chromophore. This finding will ultimately support the development of technologies for searching novel fluorescent rhodopsin variants and unveil electrostatic changes that make light emission brighter and brighter. 
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  3. ; ; ; (, Journal of Chemical Theory and Computation)
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  4. ; ; ; ; (, The Journal of Physical Chemistry A)
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