Research Interests

My research interests are understanding the molecular mechanisms and structure-property relationship in advanced materials such as supramolecular polymers and porous framework materials. I study these systems utilizing a variety of computational techniques, including quantum chemical calculations, ab initio and classical molecular dynamics simulations, and data-driven methods. Some specific problems required force field modification (through quantum calculation or fitting to experimental data) and enhanced sampling to achieve the goal. During doctoral research, I studied solvent effects, the role of solute functional group, and non-covalent interactions (e.g., hydrogen bonding, $\pi-\pi$ stacking, dispersion) on polymer stability, solvation, and thermodynamics in one-dimensional supramolecular polymerization of $\pi$-conjugated molecules. My research also extends to studying water-mediated crowded biological systems to understand hydrophobic association and proposed a force-field modification to prevent artificial aggregation. My current research involves studying mechanical (structural flexibility) and thermophysical (gas adsorption, heat capacity) properties in porous framework materials (MOFs/COFs), as well as ML-accelerated high-throughput screening and property prediction of these materials.