… is frequently used to study solvation dynamics experimentally and … behind the calculation of
solvation dynamics from molecular … of linear response theory within solvation dynamics in the …

… wake of success with validation of the method for … validated against crystallographic data
for ion channels and ion-counting measurements. With this new force field, the 3D-RISM model …

… We employ the SGB continuum solvation model, 9 which has previously been shown to
give good agreement with a Poisson−Boltzmann (PB) treatment of peptide conformational …

… continuum solvation models, namely the Solvation Model Density (… For finite molecular
systems, all three models have been considered… As a key criterion of the validation of a periodic …

… To date, however, safely merging nonadiabatic dynamics with implicit solvation models
remains a theoretical challenge. For instance, most semiclassical approaches for nonadiabatic …

… Complex computational models, as PCM, require accurate checks during … a validation of
their performance. As we shall show in the following discussion, validation for solvation models …

… moments and rotatory strengths for a model system, the twisted ethylene. To validate our
approach we first compare the … Finally we also compare with the results of analytical models. …

… The predictive capability of the 3D-RISM-KH theory has been validated for the solvation
structure and thermodynamics of chemical species and biomolecules in various solvents and …

… To validate our model, … solvation models was not the focus of the present research, but a
general comparison helps put the present work in perspective relative to more advanced models…

… Models of conformational variability and solvation represent … They validate the model
regardless of the fit to the diffraction data. … They validate the extent to which the model explains the …