… emphasizes the influence of water dissociation and OH … of a more reasonable explicit
solvation model on electrode/… with an ion-free water film (solid line). The charge caused by the …

… of the actinide ions. The ability of the parameter set to describe the dynamics of water in the
… be taken when studying the kinetics of the solvated system. This work is expected to enrich …

… theory for water: application to solvation of amino acid side chains[J]. Journal of Chemical
Theory … with a selectively solvated nucleophile: the system hydrated hydroxide ion (OH - •H 2 O…

… interaction of lanthanum ion with ethanol. Solvation structures of La 3 in water were calculated
… been used to verify the theoretical calculation results of lanthanum ion in ethanol, which …

… [48], which, given the temperature, is even faster than in the water. On the other hand, the
solvation relaxation of an electron in the ionic liquid [C4mpyr][NTf2], with larger molecules and …

… the diameter of naked ion was replaced by solvated ion and solvation coefficient was taken
to … The calculated isobaric VLE salt effect parameters of 14 ethanol-water-1-1 type electrolytic …

… two types of 57 water molecules: free water molecules and solvated water 58 molecules[7].
Furthermore, Zn2+ ions tend to form a close ion pair 59 with free water molecules during the …

… coordination to a Zn ion and a hydrogen鄄bond to Zn鄄bound water. A … water pathway (1a
to 3) is favored by 55.5 kJ·mol-1 when the entropy of dissociation of a water and the solvation …

… of solvation dynami95 have contributed significantly to our understanding of the solvation
process Simulations of water … agreement with simulations for ions in water and acetonitrile are …

… Unfortunately, the absolute solvation free energy of a single ion … Therefore, reliable ab
initio theoretical approaches are … free energy of the solvated electron in water. Previous MD …