Our group focuses on modeling structure-function relationships of nanoscale assemblies for energy and electronics applications. Ongoing research includes design of hybrid organic/inorganic materials for catalysis, solar energy capture and storage in fuels, charge transport at molecular junctions, etc. This research will be strongly supported by a collaborative effort in assembling diverse classes of functional materials on the nanoscale. To guide materials and processes design, special attention has been given to the development of a multiscale modeling framework that integrates our capabilities and expertise in ab-initio calculations, coarse-grained simulations, and machine learning. Motivated by recent advances in ultrafast science, we specifically tackle challenging problems in energy and electronics that require fundamental understanding of atomistic and charge dynamiX at interfaces. If you would like to know more, please visit Research and Publications pages, or contact Prof. Xin.