… intrinsic limits of continuum solvation models, it is reasonable to … -bonded to the carbonyl in
the model. In doing so, the various … In this contribution, the validation of the cLR 2 protocol, the …

… -2X in the gas phase and in water, where solvation free energies were again calculated
using the implicit SMD model. Their calculated populations for the backbone structures of Ac-4S-…

… For a validation of the activation energies calculated in this work we selected Pauling radii
within the CPCM model because it showed reasonable agreement with the experimental data …

… , and that, for example, the solvation energy of protons was negligible. This may not be a
valid approximation in a real system, since the solvation energy is not only important but also …

… This could be implemented posteriori with a similar experimental design to the current
study using a validation dataset that is representative of the blind prediction data to assess …

… by density functional theory are validated against high-level wave function CCSD(T)
calculations. Solvation contributions are included by an all-atom model with hybrid quantum …

… S units in a 10-fold cross-validation for our Drug-Like-Solubility-… find that a model built using
energy terms from our theoretical … SMD solvation model at the HF/6-31G* level of theory. This …

… solvation model. The ΔG 298 values obtained using the WB97Xd functional with the PCM
solvation model for … observed aggregation processes, thus validating our DFT calculations. The …

… ADF) package and extensively validated against experiment for solvation thermochemistry,
photochemistry, … Finally, the replica RISM-KH-VM molecular theory for the solvation structure, …

Electron affinity of organic molecules in solids is calculated using density functional theory (DFT)
and ‘solvation’ correction using polarizable continuum model. Computed values for 13 …