Computational Chemistry and Materials Lab

 About CCML

The Computational Chemistry and Materials Lab focuses on advancing the fundamental understanding and rational design of functional materials through first-principles simulations and AI-accelerated atomistic modeling. By integrating density functional theory, machine-learning interatomic potentials, and multiscale simulation frameworks, we investigate surfaces, interfaces, and nanostructured materials under realistic chemical and thermodynamic conditions. Our research emphasizes uncovering structure-property-performance relationships in catalytic and energy-conversion materials, with particular attention to surface reconstruction, defect chemistry, and dynamic phenomena beyond idealized models. Through close coupling of physics-based modeling with data-driven approaches, the lab aims to develop predictive tools that bridge theory and experiment while training researchers equipped to lead the next generation of computational materials innovation.

 Research Area

Notice
We invite highly motivated students to engage in research focused on the following areas:

1. AI-accelerated computational catalysis and energy-conversion materials

2. Surface and interface chemistry under realistic thermodynamic conditions

3. Machine-learning interatomic potentials and large-scale atomistic modeling

4. Data-driven materials discovery and modeling for sustainable energy technologies

For further information, please contact Prof. Yonghyuk Lee (yhyuk@dongguk.edu).