题 目：从计算理解和设计材料Understanding and Designing Materials from Computation
报告人：姜德恩 De-en Jiang（加州大学河畔分校化学系Department of Chemistry, University of California, Riverside）
时 间：10月30日下午2：00
地 点：材料楼217
【摘要】
Function is key to development of new materials and chemistry. To design a material for a specific function, one needs to account for interaction, energetics, and dynamics to simulate the process. Modern computational tools and hardware now allow us to design materials, predict structures, and simulate function for some well-defined systems, indicating the great potential of materials design for complex systems in the near future. In this talk, I will discuss our recent efforts in designing and simulating one-atom-thin membrane for energy-efficient gas separation; predicting structures for atomically precise, ligand-protected gold nanoclusters; and understanding the structure and function of electrolytes in a model supercapacitor. In each of the studies, one will see a close interplay between computation and experiment, demonstrating that computation or an experiment in silico is now a valuable tool to drive advances in materials chemistry.