Symposium 2.1

MATERIALS FOR ENERGY BY COMPUTATIONAL DESIGN

(3 sessions)

Keywords

ab initio computation, high-throughput screening, battery materials, electrocatalysis, big data, functional materials, photovoltaics, porous materials, crystal structure prediction, metalorganic frameworks

Organisers

Caroline MELLOT-DRAZNIEKS (Collège de France, Paris, FR), Geoffroy HAUTIER (UCL, Louvain, BE)

Abstract

The use of computational techniques has tremendously impacted materials chemistry in the last decades. A notable shift is from primarily using these approaches to understand fundamental materials properties to true predictions and design of new materials. This symposium will focus on these recent developments including new techniques such as crystal structure prediction or high-throughput approaches with an emphasis on energy related applications from Li-ion batteries, to porous materials and photovoltaics.