Role of nonpolar forces in aqueous solvation: computer simulation study of solvation dynamics in water following changes in solute size, shape, and charge

Article Abstract:

Analysis of solvent fluctuations and the electronic states of solutes may be made more efficient through the integration of computer simulation techniques in solvation dynamics. Computer simulation is not only used to consider changes in solute size, shape and charge, but also take account of alterations in charge distribution, dielectric solvation and amount of flexible water. In the case of dielectric solvation, it was established that the influence spectrum is dominated by solvent librations.

Analysis, Usage, Computer simulation, Solvation, Solution (Chemistry), Solutions (Chemistry)

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Nonadiabatic molecular dynamics simulations of correlated electrons in solution. 2. A prediction for the observation of hydrated dielectrons with pump-probe spectroscopy

Article Abstract:

The extensive nonadiabatic mixed quantum/classical excited-state molecular dynamics simulations are used to calculate the transient spectroscopy of hydrated dielectrons. The calculations suggest a clear pump-probe spectroscopic signature that might be used in the laboratory to distinguish hydrated singlet dielectrons from hydrated electrons.

Science & research, Quantum theory, Quantum mechanics, Molecular dynamics

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Nonlinear, nonpolar solvation dynamics in water: The roles of electrostriction and solvent translation in the breakdown of linear response

Article Abstract:

Electrostriction and solvent translation in the breakdown of linear response are examined.

Solvents

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