Editorial Board
Editor-in-Chief
Prof. Zongyou Yin
Research School of Chemistry, The Australian National University, Canberra, Australia.
Research Interests: solar fuels; batteries; wearables; data-driven materials innovations.
Co Editors-in-Chief
Prof. Hao Li
Advanced Institute for Materials Research (WPI-AIMR), Tohoku University, Sendai, Japan.
Research Interests: AI for materials; materials theory; database; digital catalysis.
Prof. Sen Lin
Department of Chemistry, Fuzhou University, Fuzhou, China.
Research Interests: computational catalysis; dynamics at surface interfaces.
Editorial Board Members
Prof. Yaqiong Su
School of Chemistry, Xi’an Jiaotong University, Xi’an, China.
Research Interests: AI for materials; materials theory; database; digital catalysis.
Prof. Jin-Xun Liu
Department of Chemical Physics, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, China.
Research Interests: Theoretical catalysis; Theoretical modeling; Reaction mechanism; DFT calculations; Machine-learning guided catalysts design.
Dr. Carla Verdi
School of Mathematics and Physics, The University of Queensland, Brisbane, Australia.
Research Interests: materials modelling; density-functional theory; machine learning potentials; molecular dynamics; optoelectronics; quantum technologies.
Prof. Ting Liao
School of Mechanical, Medical and Process Engineering, Faculty of Engineering, Queensland University of Technology, Brisbane, Australia.
Research Interests: Nanomaterials design; Computational modelling; Sustainable energy harvesting; conversion; and storage.
Asst. Prof. Haobo Li
School of Chemical and Biomedical Engineering, Nanyang Technological University, Singapore.
Research Interests: AI-Driven Energy Chemistry; Theoretical Catalysis; Quantum Chemical Computation; Experimental Data Mining.
Prof. Liang Zhang
School of Vehicle and Mobility, Tsinghua University, Beijing, China.
Research Interests: catalysis; energy; materials; AI.
Dr. Benjamin W. J. Chen
Institute of High Performance Computing (IHPC), Agency for Science, Technology and Research (A*STAR), Singapore.
Research Interests: AI and machine learning for catalysis design; scalable high-throughput computations; multiscale computational heterogeneous catalysis; sustainability and energy.
Assist. Prof. Mingjie Liu
Department of Chemistry, University of Florida, Gainesville, FL 32611, USA.
Research Interests: machine learning; generative AI; materials; molecules; energy materials; catalysis; polymers.
Dr. Ziyun Wang
School of Chemical Science, Faculty of Science, University of Auckland, Auckland, New Zealand.
Research Interests: machine learning; computational chemistry; theoretical catalysis.
Prof. Haitao Zhao
Department of Electrical and Electronic Engineering, The Hong Kong Polytechnic University, Hong Kong, China.
Research Interests: data-driven robotic synthesis; AI & robotics for material intelligence.
Youth Editorial Board
Dr. Haifeng Qi
School of Chemistry, Cardiff University, Cardiff, UK.
Research Interests: single-atom catalysis; biomass valorization; amination; X-ray absorption spectra.
Prof. Meigui Xu
College of Chemical Engineering, Nanjing Tech University, Nanjing, China.
Research Interests: solid oxide cell (SOC); perovskite oxides.
Assoc. Prof. Zheng-Hao Li
State Key Laboratory of Advanced Environmental Technology, Department of Environmental Science and Engineering, University of Science and Technology of China, Hefei, China.
Research Interests: environmental catalysis; water purification; micropollutant decontamination.
Prof. Guixiang Li
School of Materials Science and Engineering, Southeast University, Nanjing, China.
Research Interests: thin film photovoltaics; perovskite solar cells; functional materials; electrocatalysis; energy conversion.
Prof. Tianwei He
School of Materials Science and Engineering, Yunnan University, Kunming, China.
Research Interests: computational catalysis; machine learning; CO2 reduction reaction; photo/electrocatalysis.
Assist. Prof. Pengfei Ou
Department of Chemistry, Faculty of Science, National University of Singapore, Singapore, Singapore.
Research Interests: computational catalysis; machine learning; electrochemistry.
Prof. Gangqiang Yu
College of Environmental Science and Engineering, Beijing University of Technology, Beijing, China.
Research Interests: thermodynamics; molecular simulation; separation process; ionic liquids and deep eutectic solvents; artificial intelligence for chemical processes and molecular design; waste Li-ion battery recycling.
Prof. Di Zhang
Advanced Institute of Material Research, Tohoku University, Sendai, Japan.
Research Interests: database and knowledge hraphs; material AI agents; machine learning potentials.
Prof. Qiang Sun
Materials Genome Institute, Shanghai University, Shanghai, China.
Research Interests: materials informatics; machine learning; autonomous lab; nanomaterials.
Dr. Piao Ma
CTO, MatSource AI Technology, Suzhou, China.
Research Interests: AI for science; AI agent; catalysts; solid-state electrolyte; DFT; Molecular dynamics.
Prof. Lei Zhang
School of Software, Nanjing University of Information Science and Technology, Nanjing, China.
Research Interests: materials informatics; AI4S; AI+Materials; natural language processing; large language model.
Assoc. Prof. Zhongheng Fu
Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing, China
Research Interests: intelligent design of corrosion-resistant materials; the application of large language models in materials science
Prof. Kai Wang
School of Electrical Engineering, Qingdao University, Qingdao, China.
Research Interests: intelligent control and security defense of the new power system; smart building energy; condition assessment and life prediction of new energy storage devices; electricity market and electricity economy; energy storage component; storage and conversion of new energy; distributed microgrids and energy storage; energy internet.
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