摘要
The increasing complexity in materials has brought about significant challenges in their design and development. These challenges primarily stem from their multi-component nature,diverse structures, multi-step and intricate processing, and varied service environments. Consequently, the design of new materials typically involves a complex process featured with multiple parameters, procedures, and paths, surpassing the capacity of trial and error experiments alone.
作者简介
Corresponding authors:Jinlan Wang,got her PhD from Nanjing University,China in 2002.Then,she had three-year Postdoctoral experience at Argonne National Laboratory,USA.In 2006,she joined in Southeast University,China as a full professor and established the Computational Physics and Chemistry Group.She currently is an Endowed Professor of Southeast University.Her current research interest mainly focuses on computational studies and design of 2D materials and clean energy,materials,involving from machine learning to classical molecular dynamics to different level first-principles methods.emails:jlwang@seu.edu.cn;Corresponding authors:Chenghua Sun,received his PhD degree from the Chinese Academy of Sciences in 2007 and then joined the University of Queensland(Brisbane,Australia)as a postdoc fellow.In 2013,Dr.Sun joined the School of Chemistry,Monash University as a lecturer and established his group on computer-aided catalyst design.He was awarded ARC Future Fellow and joined the Swinburne University of Technology in 2017 as an associate professor.His research focuses on catalyst design for clean energy and environment applications,particularly for ammonia synthesis,methane combustion,batteries,and biomass conversion.emails:chenghuasun@swin.edu.au。
