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Catalyst Design
Catalyst Design
We employ first-principles calculations to investigate catalytic reaction mechanisms relevant to energy and environmental applications. Our research focuses on identifying activity descriptors and design principles that enable rational optimization of catalytic materials through simulation-driven insights.
Battery Materials Design
Battery Materials Design
Our research explores the computational design and understanding of battery materials, including electrode and electrolyte systems. By analyzing reaction energetics, stability, and ion transport behavior, we aim to provide atomic-scale insights that support the development of next-generation energy storage materials.
Minerals and Resource Materials
Minerals and Resource Materials
We study mineral- and resource-related materials from a computational perspective, with an emphasis on their structural, chemical, and energetic properties relevant to energy and environmental technologies. Our work seeks to uncover fundamental principles governing the utilization and transformation of mineral-based materials.
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