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 …

There is great need for stand-alone luminescence-based chemosensors that exemplify
selectivity, sensitivity, and applicability and that overcome the challenges that arise from …

Adsorption mode of corrosion inhibitors is often determined by criteria based on the
standard free energy of adsorption, with values greater than− 20 kJ/mol attributed to …

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

As the market uptake of perovskite solar cells (PSCs) is projected to grow rapidly, this clean
energy technology will play an increasingly important role in reducing the global carbon …

A major challenge in the modeling of electrochemical phenomena is the accurate
description of the interface between an electrolyte and a charged conductor. Polarizable …

Properties of solid-liquid interfaces are of immense importance for electrocatalytic and
electrochemical systems, but modeling such interfaces at the atomic level presents a serious …

First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …

The description of electrode-electrolyte interfaces is based on the concept of the formation of
an electric double layer. This concept was derived from continuum theories extended by …

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