Materials chemistry has been one of the fastest growing areas in chemistry in the past decade. This is driven by materials discovery for renewable energy, clean environment, and biomedical applications. Understanding structure-property relationships is fundamental to the chemistry of materials and key to realizing materials functions. Advances in theoretical understanding, algorithms, computational power, artificial intelligence and machine learning are enabling computational tools to play an increasing role in materials discovery, development and optimization. For example, recently developed data mining techniques, genetic algorithms, and machine learning approaches enable the virtual synthesis of novel materials, with their properties being predicted on a computer before ever being synthesized in a laboratory.

This workshop aims to bring together computational scientists working on focused topics of materials chemistry to exchange ideas and to stimulate discussion. The 2019 workshop will concentrate on electrochemical interfaces, broadly defined, from electrocatalysis to electrical energy storage and corrosion phenomena, and include methods and applications for interfaces, potential control, solvation, thermodynamics, defects, reactions, and free energy. This workshop will provide a unique opportunity for the participants to broaden their view and deepen their understanding of electrochemical interfaces and their broader impacts.