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• W2804696495 abstract "What happens when extra vibrational energy is added to water? Using nonequilibrium molecular dynamics simulations, also including the full electronic structure, and novel descriptors, based on projected vibrational density of states, we are able to follow the flow of excess vibrational energy from the excited stretching and bending modes. We find that the energy relaxation, mostly mediated by a stretching-stretching coupling in the first solvation shell, is highly heterogeneous and strongly depends on the local environment, where a strong hydrogen bond network can transport energy with a time scale of 200 fs, whereas a weaker network can slow down the transport by a factor 2-3." @default.
• W2804696495 created "2018-06-01" @default.
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• W2804696495 date "2018-05-25" @default.
• W2804696495 modified "2023-10-13" @default.
• W2804696495 title "A Microscopic Interpretation of Pump–Probe Vibrational Spectroscopy Using Ab Initio Molecular Dynamics" @default.
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• W2804696495 doi "https://doi.org/10.1021/acs.jpcb.8b04159" @default.
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