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

Atomistic simulations have become an invaluable tool for industrial applications ranging
from the optimization of protein-ligand interactions for drug discovery to the design of new …

Electrolyte solvation is a fundamental issue that regulates the lithium (Li) ion solvation
sheath structure, the formation of cathode/anode− electrolyte interphase, and the …

Neural network potentials have recently emerged as an efficient and accurate tool for
accelerating ab initio molecular dynamics (AIMD) in order to simulate complex condensed …

Free energies of hydration are of fundamental interest for modeling and understanding
conformational and phase equilibria of macromolecular solutes in aqueous phases. Of …

The absolute solvation energies (free energy and enthalpy) of the proton in solution is of
great importance for biological and chemical processes in that solution. The absolute …

Absolute proton hydration free energy, surface potential of water, and redox potential of the
hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and …

Conspectus Given the universal importance of electrolyte solutions, it is natural to expect
that we have a nearly complete understanding of the fundamental properties of these …

Conspectus The interactions of hydrated ions with molecular and macromolecular solution
and interface partners are strong on a chemical energy scale. Here, we recount the foremost …

Exploring a metal-involved biochemical process at a molecular level often requires a
reliable description of metal properties in aqueous solution by classical nonbonded models …