RESEARCH & COLLABORATION
Research from my group and collaborations, highlighting the people and computational insights behind advances in materials design.
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Our group contributed first-principles modeling to a collaboration that creates high-entropy alloy nanoparticles in milliseconds, connecting rapid synthesis with atomic-scale insight for catalyst design.
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Our group combined high-throughput quantum calculations and interpretable analysis with Deep Sets learning to explore alloy stability and elastic properties, in collaboration with Yusu Wang’s team at UC San Diego.
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I co-led the creation of an open database of complete elastic tensors for more than 1,000 inorganic compounds, enabling computational screening for mechanical performance.
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Last updated October 4, 2026
8 research stories · 13 coverage links
Our group contributed first-principles modeling to a collaboration that creates high-entropy alloy nanoparticles in milliseconds, connecting rapid synthesis with atomic-scale insight for catalyst design.
Haolan Sun and I performed density functional theory calculations and theoretical analysis with our collaborators to investigate metal reduction and catalytic reactivity. The synthesis and testing team included Shuo Liu and Jiashun Liang, working with Mark Swihart, Chaochao Dun, Jeffrey Urban, and Gang Wu.
Our group used molecular dynamics simulations to help investigate a reusable ion sponge that captures magnesium while leaving lithium in solution, supporting selective recovery of critical materials from brines.
Group member Chenyang Li and I carried out the molecular dynamics simulations. We collaborated with Linfeng Chen, Chaochao Dun, Jeffrey Urban, and colleagues who developed and characterized the polyoxoniobate material.
Our group contributed first-principles calculations to explain how iron phosphate particle features influence lithium preference, complementing experiments on selective extraction from dilute water sources.
My student Jialiang Wei carried out and interpreted the density functional theory calculations under my supervision. The collaboration with Chong Liu and Gangbin Yan at UChicago linked computational insight with particle synthesis, electrochemistry, and synchrotron measurements.
Our group combined high-throughput quantum calculations and interpretable analysis with Deep Sets learning to explore alloy stability and elastic properties, in collaboration with Yusu Wang’s team at UC San Diego.
Graduate students Jie Zhang and George Kim performed the first-principles calculations and association-rule mining, respectively. I co-conceived and managed the study with Yusu Wang; Chen Cai developed the Deep Sets model. Together, we translated computational data into composition design rules.
Our group’s quantum calculations helped explain why oxygen-functionalized copper nanoparticles improve methane selectivity in solar-driven carbon dioxide conversion.
My student Jialiang Wei and I performed density functional theory calculations to examine catalytic activity and selectivity. Working with Mohammad Asadi’s experimental team, we connected the catalyst’s surface chemistry with its enhanced performance.
I contributed to a joint computational and experimental search for metal-vanadate photoanodes that can convert sunlight into chemical fuels.
Working with Qimin Yan, Kristin Persson, John Gregoire, Jeffrey Neaton, and colleagues at Berkeley Lab and Caltech, I helped integrate materials calculations with experimental screening to discover promising solar-fuel materials.
I helped develop a high-throughput computational approach that mapped piezoelectric properties across nearly 1,000 inorganic compounds, creating an open resource for materials discovery.
The collaboration with Maarten de Jong, Henry Geerlings, Mark Asta, and Kristin Persson connected automated first-principles calculations with crystal symmetry and property analysis, enabling researchers to screen candidate piezoelectric materials.
I co-led the creation of an open database of complete elastic tensors for more than 1,000 inorganic compounds, enabling computational screening for mechanical performance.
As a lead author alongside Maarten de Jong, I helped develop and apply automated first-principles workflows through the Materials Project. The collaboration with Mark Asta, Kristin Persson, and an international team made crystal elastic properties broadly accessible.
This archive brings together verified research coverage found to date. Reports about the same study are grouped together; institutional republications are identified alongside their sources. Featured figures are reproduced in full, with only display size and file format optimized.