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 …

Facile ionic mobility within host frameworks is crucial to the design of high-energy-density
batteries with high-power-densities, where the migration barrier (E m) is the governing …

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 …

Application of Li-ion batteries in electric vehicles requires improved safety, increased lifetime
and high charging rates. One of the most commonly used intercalation anode material for Li …

Lithium metal plating is a critical safety issue in Li-ion cells with graphite anodes, and
contributes significantly to ageing, drastically limiting the lifetime and inducing capacity loss …

Progress in electrochemical technologies, such as automotive batteries, supercapacitors,
and fuel cells, depends greatly on developing improved charged interfaces between …

The process of Li intercalation is fundamental to the operation of Li-ion batteries and the
computational modelling of this process, as atomic resolution would be of great benefit to the …

Li plating on the anode is a side reaction in Li-ion batteries which competes with Li
intercalation and leads to loss of capacity. Growth of Li clusters into dendrites is a potential …

Graphite nanoparticles are important in energy materials applications such as lithium-ion
batteries (LIBs), supercapacitors and as catalyst supports. Tuning the work function of the …