This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

The continuum electrostatics model of Debye and Hückel [P. Debye and E. Hückel, On the
theory of electrolytes. I. Freezing point depression and related phenomena., Phys. Z. 24 …

Metal ions play significant roles in biological systems. Accurate molecular dynamics (MD)
simulations on these systems require a validated set of parameters. Although there are more …

The electronegativities of 82 elements in different valence states and with the most common
coordination numbers have been quantitatively calculated on the basis of an effective ionic …

We derive a consistent approach for predicting the solvation free energies of charged
solutes in the presence of implicit and explicit solvents. We find that some published …

Metal ions exist in almost half of the proteins in the protein databank, and they serve as
structural, electron-transfer, and catalytic elements in the metabolic processes of organisms …

The hydration and complexation of metals in hydrothermal fluids are key processes
controlling the mobility of elements in the Earth's crust, leading to the formation of ore …

Reversibility and anode utilization remain key barriers to realizing practical, rechargeable Zn
metal batteries. Herein, we report a heteroatomic molecule, 3, 5-bis (trifluoromethyl) …

Continuum electrostatics models for ions in water provide apparent long range electrostatic
explanations for the forces on ions. However the electro-chemical free energy of solvation of …

Hybrid discrete‐continuum approaches for solvation have been widely applied for diverse
problems in chemistry suck as pKa calculation in aqueous and nonaqueous solvents …