… Second, turning to solvation calculations for Equation (15), we find that the aqueous
environment stabilizes the left-hand side for An VI (positive ΔΔG solv ). Clearly, this is another …

… We have employed computational protocols to determine the differential solvation … differential
solvation free energy. Moreover, we observe that oxonium ions are more strongly solvated …

… to research in chemistry, … solvation. One of the primary quantitative applications of implicit
solvent methods in computational biology and chemistry research has been the calculation of …

… differential geometry based multiscale solvation model improves the prediction of our earlier
models, and outperforms some explicit solvation model. … Therefore, all the calculations in the …

… MMSs are constructed by solving the mean curvature flow, or the Laplace-Beltrami (LB)
flow, and have been applied to the calculation of electrostatic potentials and solvation free …

… can provide a bridge between the chemistry of an isolated gas-… demonstrated when the
solvation of protonated arginine by … In these experiments, solvated ions were generated external …

… We extend the SM5 solvation model for calculating solvation … with high-level electronic
structure calculations. The extension is … in solvation calculations. The model is designed to predict …

… differential equations, and such theories have come … can be coupled to a quantum chemical
description of the solute or … The idea of modeling the electrostatic portion of solvation by …

… As expected, the solvation energy converges as the grid becomes finer, more accurately
approximating the differential equation and the dielectric boundary smoothing method11 …

… QUANTUM CHEMICAL METHODS Quantum chemical calculations were carried out using
ab … The solvation effects were analyzed using several solvation models such as a continuum …