The urgent need for efficient energy storage devices has stimulated a great deal of research
on electrochemical double layer capacitors (EDLCs). This review aims at summarizing the …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

We present a hybrid scheme based on classical density functional theory and machine
learning for determining the equilibrium structure and thermodynamics of inhomogeneous …

Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …

The rich and diverse dynamics of particle-based systems ultimately originates from the
coupling of their degrees of freedom via internal interactions. To arrive at a tractable …

The integral equation theory (IET) of molecular liquids has been an active area of academic
research in theoretical and computational physical chemistry for over 40 years because it …

The interplay between crystal and solvent structure, interparticle forces and ensemble
particle response dynamics governs the process of crystallization by oriented attachment …

We present a scheme for investigating arbitrary thermal observables in spatially
inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble …

Forces between hydrophilic surfaces mediated by water are important in various systems
from lipid membranes and solid surfaces to colloids and macromolecules, first discovered as …

We reexamine results obtained with the recently proposed density functional theory
framework based on forces (force-DFT)[SM Tschopp, Phys. Rev. E 106, 014115 (2022) 2470 …