… Our recent established explicit solvation model involving two … and allows us to better model
the interactions among solvent, … paper, validating reasonability of our used interface model to …

… appearing averaged properties and functionalities computed at this level of theory than
from detailed experimental validation of the predicted atomic-scale structure of the electric DL. …

… data and partial theoretical analysis, further validating the … Specifically, we use an explicit
solvation model containing two … our most recent work by using this present solvation model. …

… data set for validation, we explore and … of solvation model or electronic structure method.
Therefore, we suspect that these large errors are due to the failure of implicit solvation models to …

… Prior to the investigation of molecular entropies, conformational energies obtained with the
GFN methods in combination with ALPB implicit solvation were cross-validated against higher…

… an implicit solvent model (ISM) to simulate the reactions in water, with explicit solvation models
(… The Solvation Model Density (SMD) method for ISM considers solvent effects, leading to …

… develop a minimal model for DMAC-TRZ that will allow us to discuss solvation and matrix …
-DFT the electronic model for DMAC-TRZ, we now validate it against experimental spectra …

… Our main interest is to find an accurate yet efficient solvation model for semiempirical quantum-…
on validation data sets of small drug-like molecules for which experimental solvation free …

… model of Part I 43 to calculate types, amounts, and speciation of components that move
across the membrane. The theory … It also develops a microscale-based model for transport …

… We selected the model with the lowest validation FM error for each … solvation modeling as
a bottom-up coarse graining problem and shown that an accurate implicit solvent model can …