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Dr. Xijun Wang is an experienced computational chemist in computational and AI chemistry.​ He currently serves as a Research Associate in the esteemed group of Prof. Randall Q. Snurr at Northwestern University.


He earned his Ph.D. from the University of Science and Technology of China (USTC) (ranked 93rd in the QS world ranking) in 2017, under the mentorshp of Prof. Jun Jiang. During his Ph.D. period, he was an exchange student at the University of California, Santa Barbara (UCSB) under the guidance of Prof. Baron G. Peters from 2015 to 2016. He subsequently worked as a postdoc at North Carolina State University (NCSU) from 2019 to 2021, under the guidance of Prof. Fanxing Li. These extensive academic exchanges and collaborations have equipped him with advanced research skills and an interdisciplinary perspective in quantum chemistry calculations, machine learning, material science, and catalysis.


Dr. Wang's research has significantly contributed to the fields of energy and sustainability. His studies have led to essential understandings and innovative in-silico material/catalyst solutions for pressing global challenges, including photo/electro/thermo-catalysis, CO2 capture, and methane conversion. Furthermore, his research seeks to advance AI applications in Chemistry, enabling the rational and automated design of novel materials and catalysts with improved efficiency and performance.​

Xijun Wang

Research Overview

Dr. Wang's research interests mainly focus on developing and exploiting multiscale modeling methods such as density functional theory (DFT), combined with data-driven techniques like machine learning (ML) to help understand, design, and discover next-generation catalysts and functional materials for a broad range of pressing scientific issues related to sustainable chemical production and energy conversion and storage. He has published 70+ papers on leading journals like J. Am. Chem. Soc., Energy Environ. Sci., Nat. Commun., Angew. Chem. Int. Ed., Adv. Mater., etc., covering a wide variety of interdisciplinary topics ranging from photocatalysis to chemical looping. These publications have attracted widespread attention, bringing him 3300+ citations and an h-index of 29. Moreover, he has served as reviewer for 40+ prestigious peer-reviewed journals such as Phys. Rev. Lett., Nat. Commun., Adv. Theory Simul., etc.

Reseach highlights in enegy and sustainability
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