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

An understanding of electron-initiated processes in aqueous systems and the subsequent
radical chemistry these processes induce is significant in such diverse fields as waste …

Aqueous soluble organic (ASO) redox-active materials have recently attracted significant
attention as alternatives to traditional transition metal ions in redox flow batteries (RFB) …

Stress concentration and hysteresis often occur in polymer hydrogels under large
deformation, affecting their mechanical properties, and durability. Here, a new spatial …

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 …

Monovalent ions play fundamental roles in many biological processes in organisms.
Modeling these ions in molecular simulations continues to be a challenging problem. The 12 …

Carbon-catalyzed persulfate activation for the removal of gaseous volatile organic
compounds (VOCs) has not been reported yet, and the corresponding fundamental …

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 …

Thermochemical cycles that involve p K a, gas-phase acidities, aqueous solvation free
energies of neutral species, and gas-phase clustering free energies have been used with …

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 …