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Time-Resolved Laser-Induced Fluorescence Spectroscopy (TRLFS) and cryo-TRLFSare sensitive tools for \textit{in situ} speciation of low-level uranium inaqueous samples, including natural waters. To tailor, often ill-conditioned(i.e., leading to ambiguous interpretations), multi-linear analysis,first-principles based theoretical computation (Molecular Dynamics and QuantumChemistry) of luminescence spectra would be beneficial. We present amethodology to simulate TRLFS and cryo-TRLFS spectra and present vibrationallyresolved luminescence spectra for aquo complex [UO$_2$(H$_2$O)$_5$]$^{2+}$(aq).Comparison to experimental data, interpretation of spectra in the terms of aminimal non-redundant set of spectroscopic parameters (peak spacing \omega, the0' $\rightarrow$ 0 peak position T$_{00}$, envelope shape parameter \Delta R,average peak width \sigma and luminescence life-times) and shifts due to ligandcoordination are discussed. The minimum theory-experiment deviation in T$_{00}$(exp. $\sim$ 20 485 cm$^{-1}$) has been reported for SORECP/TD-DFT withLB$\alpha$ functional - 20 cm$^{-1}$, 90 cm$^{-1}$ and 100 cm$^{-1}$ fordifferent models, a similar level of agreement has been met for \omega$_{gs}$.The RMS along configuration space sampling CMD trajectory for T$_{00}$corresponds well to \sigma. Preliminary predictivity study for a small set ofuranyl complex species and comparison of pseudo-potential (SORECP) andall-electron results for [UO$_2$(H$_2$O)$_5$]$^{2+}$(g) are appended.

Spectroscopic experimental and theoretical study of Uranyl(VI) in an aqueous system - Molecular modelling meets environmental protection