… In the present study, we have considered the lithium ion solvated by acetonitrile as represented
by the Li + (CH 3 CN) 4 cluster, and the corresponding structure is shown in Fig. 2. The …

… Third, we focus on resolving the discrepancies between the “monomer” and “cluster” cycles
for the lithium ion solvation free energies. Finally, we propose a set of recommended values. …

… for low ion concentrations. Important and different test quantities are the ion solvation free
energies obtained from electronic structure calculations on the basis of quasi-chemical theory (…

… theoretical development of the quasi-chemical organization of calculations of solvation free
energies and then use those theoretical results … Thus the chemical potential of the lithium ion …

… of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride
ions. A … We have shown that the lithium ion is reasonably well approximated as a charged hard …

… effect and ion solvation. In the case of ion solvation, QCT typically consists of defining a
spherical inner shell region of radius R based on a distance criterion between the ion and the …

… Finally, the ability to predict both an accurate solvation free energy and an accurate solvation
structure of anions supports future work using QCT to understand the mechanisms of ion …

… Based on these arguments, we believe the quasichemical theory is more accurate for lithium
in methanol than in water. In fact, another study by Westphal and Pliego (40) involving the …

… The solvation of the lithium and sodium ions in dimethyl sulfoxide solution was theoretically
… -continuum model, a quasichemical theory of solvation. We have investigated clusters of ions …

… This study applies quasi-chemical theory to study anion hydration and exploits dynamics …
free energy of ion solvation between those environments. However, ion channels are thought to …