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 …

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

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Modern molecular mechanics force fields are widely used for modeling the dynamics and
interactions of small organic molecules using libraries of transferable force field parameters …

Supercell models are often used to calculate the electronic structure of local deviations from
the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

Hybrid methods that combine quantum mechanical descriptions with classical models are
very popular in molecular modeling. Such a large diffusion reflects their effectiveness, which …

Computational modelling is a vital tool in the research of batteries and their component
materials. Atomistic models are key to building truly physics-based models of batteries and …

Continuum models to handle solvent and electrolyte effects in an effective way have a long
tradition in quantum-chemistry simulations and are nowadays also being introduced in …