Revealing Structural and Spin-state Dependent Reactivity of Single Atom Catalysts (SACs) with Systematically Improvable Computational Tools by Jia, Haojun (贾皓钧)

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Modeling the roles of rigidity and dopants in single-atom methane-to-methanol catalysts by Jia, Haojun, Nandy, Aditya, Liu, Mingjie, Kulik, Heather J.

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Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model by Duan, Chenru, Du, Yuanqi, Jia, Haojun, Kulik, Heather J.

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Ternary hypervalent silicon hydrides via lithium at high pressure by Liang, Tianxiao, Zhang, Zihan, Feng, Xiaolei, Jia, Haojun, Pickard, Chris J., Redfern, Simon Anthony Turner, Duan, Defang

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Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes by Kevlishvili, Ilia, St. Michel, Roland G, Garrison, Aaron G, Toney, Jacob W, Adamji, Husain, Jia, Haojun, Román-Leshkov, Yuriy, Kulik, Heather J

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Efficient and Homogenous Precipitation of Sulfur Within a 3D Electrospun Heterocatalytic Rutile/Anatase TiO2-x Framework in Lithium–Sulfur Batteries by Feng, Ping, Dong, Kang, Xu, Yaolin, Zhang, Xia, Jia, Haojun, Prell, Henrik, Tovar, Michael, Manke, Ingo, Liu, Fuyao, Xiang, Hengxue, Zhu, Meifang, Lu, Yan

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