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 and computational power are enabling computational tools to play an increasing role in materials discovery, development and optimization. For example, recently developed data mining techniques and genetic algorithms 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 2017 workshop will concentrate on 2D materials, broadly defined, from monolayers to ultrathin materials to atomically precise interfaces. This workshop will provide a unique opportunity for the participants to broaden their view of 2D materials design and discovery in terms of their structure, property, and function, augmented by a few closely related topics.