Wei-Yi Wang, male, Ph.D., is a specially appointed associate researcher at the National Center for Micro-scale Research, University of Science and Technology of China (USTC). He received his Ph.D. in Science from the Department of Chemical Physics at USTC and conducted postdoctoral research at the same center. He was the CTO and co-founder of Hefei Litchi Education Technology Co., Ltd., where he led the technical team in technical solution reviews, system architecture design, system analysis, development of new platform functions, and performance optimization. He was the leading designer and developer of Tetrans, the first-principles thermoelectric transport program developed domestically, and AISP, a predictive structure search software based on space group constraints and genetic algorithms.

Primary Research Areas: Theoretical and computational chemistry, computational materials science, 

physical chemistry, condensed matter physics, first-principles materials simulation, development of first-principles-based quantum transport codes, development of materials structure search programs based on crystal symmetry constraints, design and construction of computational and simulation platforms for materials based on first-principles and molecular dynamics, AI4Science (application of AI in materials, physical chemistry, and related disciplines).As first/corresponding author (including co-author), he has published papers in journals including Nat. Commun. (1), Adv. Mater. (4), J. Am. Chem. Soc. (1), Angew. Chem. Int. Ed. (2), Energy Environ. Sci. (1), ACS Nano (1), ACS Catal. (1), Adv. Sci. (1), Chin. Chem. Lett. (2). As a contributing author, he has published multiple papers in journals such as Phys. Rev. Lett. and Adv. Funct. Mater., with nearly 60 SCI-indexed publications in total.

He serves as a review expert for scientific projects of the Anhui Provincial Department of Science and Technology and for the accreditation of high-tech enterprises, an expert in the National Science and Technology Expert Database, a Youth Editorial Board Member for ChemPhysMater and AI&materials, a Guest Editor for Crystals, and leads the Intelligent Computing and Simulation of Materials (ICSM) team. He was honored as an Outstanding Postdoctoral Fellow by the National Center for Cultivating High-Level Chemistry Talents at USTC. He has presided over projects including the National Natural Science Foundation Youth Program, the National Funded Postdoctoral Researchers Program, the China Postdoctoral Science Foundation General Grant, and the USTC Youth Innovation Fund under the Central University Basic Research Fund. Additionally, he has participated in multiple projects including NSFC General Programs, Chinese Academy of Sciences Special Projects, and Ministry of Science and Technology Key R&D Programs. The team maintains extensive collaborations with research groups from renowned domestic and international institutions such as USTC, Peking University, Dalian University of Technology, Westlake University, Tongji University, Shandong University, and the University of Sydney.

Publications:

ORCID: Weiyi Wang (0000-0001-6981-2611) - ORCID

Email: dancingw@ustc.edu.cn

The special issue "Advances in Electrocatalysis Materials" that I am serving as a guest editor for the journal Crystals (JCR Q2/Chinese Academy of Sciences Category 3 in the field of CRYSTALLOGRAPHY) is now open for submissions. If interested, please click the link.

Under development Software Projects:

www.te-trans.com  A first-principles thermoelectric transport program Tetrans

aisp.tech  A priori structural prediction software based on space group constraints and genetic algorithms AISP

Research fields:

1. Development of domestic software for reverse design of material structures and property simulation, combining AI with first-principles technology.

2. Development of domestic first-principles quantum transport software based on DFT+NEGF.

3. High-throughput simulation of materials' photoelectrocatalytic properties and data analysis and mining of their physicochemical descriptors.

4. Theoretical interpretation and simulation in collaboration with experimental groups on applications such as material photoelectrocatalytic performance and ionic/solid-state battery performance.

[1] 2025.10 -- Now
ChemPhysMater期刊青年编委

[2] 2025.9 -- Now
Crystals期刊客座编辑