… on the aqueous solvation of small ions can emerge by critically examining and contrasting
data from simulations and experiments. In the present effort, aqueous solvation of K + is …

… To address the aqueous solvation of SmBr 2 through the solvation process and learn more
… molecular dynamics (BOMD) Density Functional Theory (DFT) simulations were performed …

… This constraint is consistent with the approach of most theoretical studies of solvation dynamics
and, based on previous simulations of ion motion,43 should have negligible effect on the …

… , a hydrogelator, in aqueous solution were studied through density functional theory (DFT) …
polarized from gas phase to highly polar aqueous solution. Correspondingly, the magnitude …

… Theoretical studies of aqueous solvation16 have included simulations ranging from predictions
of the IR and Raman spectra,20–23 to calculations of the solvation … aqueous solvation …

… review of theoretical studies of peptides is by … solvation structure of a small peptide analog,
while more recently Chalmet and coworkers42 studied the amide bond formation in aqueous …

… aqueous solvation of halide ions has been the subject of many experimental and theoretical
studies… Here, we study the aqueous iodide solvation using the Car-Parrinello approach to ab …

… of numerous experimental and theoretical studies, focusing on … study the aqueous solvation
of the fluoride anion using ab initio molecular dynamics. We will use density functional theory …

… the dye, which concern aqueous solutions or heterogeneous systems with an aqueous
phase, our aim in the present study has been to describe the solvation and protonation of C102 …

… values, were compared with-the proton affinibes of the bases and the aqueous solvation
energies of the protonated bases. The data on the aqueous solvation energy of the Me,NH+ …