Matches in SemOpenAlex for { <https://semopenalex.org/work/W2891032361> ?p ?o ?g. }
- W2891032361 abstract "The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent configuration, explicit solute–solvent interactions are key to understanding solution‐phase reactivity and spectroscopy, simulating accurate inhomogeneous broadening, and predicting absorption spectra. In this tutorial review, we give an overview of factors to consider when modeling excited states of molecules interacting with explicit solvent. We provide practical guidelines for sampling solute–solvent configurations, choosing a solvent model, performing the excited state electronic structure calculations, and computing spectral lineshapes. We also present our recent results combining the vertical excitation energies computed from an ensemble of solute–solvent configurations with the vibronic spectra obtained from a small number of frozen solvent configurations, resulting in improved simulation of absorption spectra for molecules in solution." @default.
- W2891032361 created "2018-09-27" @default.
- W2891032361 creator A5009969515 @default.
- W2891032361 creator A5038738989 @default.
- W2891032361 date "2018-09-13" @default.
- W2891032361 modified "2023-09-26" @default.
- W2891032361 title "Modeling absorption spectra of molecules in solution" @default.
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