Our research focuses on computational chemical science and materials, with a long-term goal to achieve data-driven design of functional materials and molecules for a sustainable society.
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Current Research Topics:
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Computational nanocatalysis: Nanoclusters, single atoms, oxides, perovskites, oxyhydrides, zeolites, supported metals, high-entropy oxides
Computational seperation science: Simulations of molecular and ionic separations via membranes, sorbents, composite systems, and ionic liquids for rare-earth separations; machine learning approach
Computional materials chemistry for batteries: First principles understanding and exploration of anion-storage batteries and cathode materials and electrolytes
Breaking the Brønsted–Evans–Polanyi Relation with Dual-Metal Sites
Ligand design and molecular simulations for rare-earth separations
Important for critical materials needs
Coordination chemistry, solvation, and interfacial phenomena
Data-driven predictive modeling of distribution ratios and separation factors via machine learning
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Electric energy storage
Broad applications in transportation, electronics, and robotics
We work on anion-storage batteries, composite cathode materials, and advanced electroyltes
We use DFT and machine-learning potentials to study the charging behaviors of different cathode materials including oxides and lithium-salt composites as well as ion transport in liquid and solid electrolytes
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Computional 2D materials and interfaces: Understanding the interfaces and functionalization for MXenes and other low-dimensional materials
Headline:
6/10/26: My group's first publication in using Gen-AI was published in JCIM
Discovering CO2–Reactive Carbanions via Property-Guided Generative AI. Journal of Chemical Information and Modeling 2026. (doi)
Important challenges in nanocatalysis
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Convert abundant small molecules to fuels and value-added chemicals
We use electronic structure methods such as DFT coupled with transition-state search to understand and predict catalytic pathways
Catalysts of special interest include single atoms, nanoclusters, complex oxides, and high-entropy systems
How can we develop MXenes as advanced (multi)functional platforms, leveraging principles from different chemistry subfields?
Inorganic core tuning
Surface termination tuning
Reactivity and catalysis
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Sciatti et al, Journal of Energy Storage 144 (2026) 119694
