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- W4376642431 abstract "By employing the doorway-window (DW) on-the-fly simulation protocol, we performed ab initio simulations of peak evolutions and beating maps of electronic two-dimensional (2D) spectra of a polyatomic molecule in the gas phase. As the system under study, we chose pyrazine, which is a paradigmatic example of photodynamics dominated by conical intersections (CIs). From the technical perspective, we demonstrate that the DW protocol is a numerically efficient methodology suitable for simulations of 2D spectra for a wide range of excitation/detection frequencies and population times. From the information content perspective, we show that peak evolutions and beating maps not only reveal timescales of transitions through CIs but also pinpoint the most relevant coupling and tuning modes active at these CIs." @default.
- W4376642431 created "2023-05-17" @default.
- W4376642431 creator A5010246507 @default.
- W4376642431 creator A5062414396 @default.
- W4376642431 creator A5062784982 @default.
- W4376642431 creator A5072052002 @default.
- W4376642431 date "2023-05-16" @default.
- W4376642431 modified "2023-09-27" @default.
- W4376642431 title "<i>Ab initio</i> simulation of peak evolutions and beating maps for electronic two-dimensional signals of a polyatomic chromophore" @default.
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