The interplay of solvation and polarization effects on ion pairing in nanoconfined electrolytes
The nature of ion–ion interactions in electrolytes confined to nanoscale pores has important
implications for energy storage and separation technologies. However, the physical effects …
implications for energy storage and separation technologies. However, the physical effects …
How accurate are simulations and experiments for the lattice energies of molecular crystals?
Molecular crystals play a central role in a wide range of scientific fields, including
pharmaceuticals and organic semiconductor devices. However, they are challenging …
pharmaceuticals and organic semiconductor devices. However, they are challenging …
PW-SMD: A Plane-Wave Implicit Solvation Model Based on Electron Density for Surface Chemistry and Crystalline Systems in Aqueous Solution
Y Wang, C Teng, E Begin, M Bussiere… - Journal of Chemical …, 2024 - ACS Publications
Electron density-based implicit solvation models are a class of techniques for quantifying
solvation effects and calculating free energies of solvation without an explicit representation …
solvation effects and calculating free energies of solvation without an explicit representation …
Dynamic Ion Correlations and Ion-Pair Lifetimes in Aqueous Alkali Metal Chloride Electrolytes
GR Elliott, EJ Wanless, GB Webber… - The Journal of …, 2024 - ACS Publications
Electrolytes are central to many technological applications, as well as life itself. The behavior
and properties of electrolytes are often described in terms of ion pairs, whereby ions …
and properties of electrolytes are often described in terms of ion pairs, whereby ions …
Modelling ligand exchange in metal complexes with machine learning potentials
Metal ions are irreplaceable in many areas of chemistry, including (bio) catalysis, self-
assembly and charge transfer processes. Yet, modelling their structural and dynamic …
assembly and charge transfer processes. Yet, modelling their structural and dynamic …