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Dr. Xijun Wang is an experienced computational chemist with 10+ years of experties in computational and AI chemistry.​ He earned his Ph.D. from the University of Science and Technology of China (QS ranking 93rd) under the guidance of Prof. Jun Jiang in 2017.

Throughout his professional journey, Dr. Wang has pursued studies and research at distinguished institutions, including the University of California, Santa Barbara (2015-2016, advisor: Baron G. Peters), North Carolina State University (2019-2021, advisor: Fanxing Li), and Northwestern University (2021-present, advisor: Randall Q. Snurr). These extensive academic exchanges and collaborations have equipped him with cutting-edge research skills and an interdisciplinary perspective in quantum chemistry calculations, machine learning, material science, and catalysis.


Dr. Wang's research has made significant contributions to the field of energy and sustainability. His studies have yielded essential understandings and innovative in-silico material/catalyst solutions for real-world problems such as photo/electrocatalysis, 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 60+ 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 3000+ citations and an h-index of 27. Moreover, he has served as reviewer for 30+ 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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