Materials chemistry has been one of the fastest growing areas of materials research in the past decade. This is driven by the urgent need for 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 is the central thesis of “In silico Materials Chemistry”: One understands, predicts, and designs new materials and chemistry based on computer simulations. One key focus of this symposium is the chemistry aspect: the structures, compositions, and reactions responsible for materials’ properties and functions.

This symposium aims to bring together computational researchers working on focused topics of materials chemistry to exchange ideas and to stimulate discussion. It will provide a unique venue for the participants to broaden their view of materials design and discovery and to learn from others’ computational approaches.