Research
Group Introduction
Our research group focuses on theoretical and computational chemistry, specializing in electronic structure theory, molecular dynamics, and materials design. Through advanced computational methods and theoretical analyses, we strive to understand fundamental chemical processes and predict new materials properties. Our work combines quantum chemistry, density functional theory, and molecular dynamics simulations to address challenging questions in chemistry and materials science.
Research Directions
1. Theoretical Studies of Ground and Excited State Electronic Structures
Electronic Structure Research
We investigate the electronic structures of molecules and materials in both their ground and excited states. This research is fundamental to understanding:
- Chemical bonding and molecular stability
- Reaction mechanisms and pathways
- Spectroscopic properties
- Photochemical processes
Our computational approaches include:
- High-level quantum chemical methods
- Density functional theory (DFT)
- Multi-reference methods for excited states
2. Design and Applications of Specialized Clusters
Cluster Research
Our research on molecular clusters focuses on:
- Predicting novel cluster structures and properties
- Understanding cluster formation mechanisms
- Investigating size-dependent properties
- Developing clusters for specific applications
Key applications include:
- Catalysis
- Energy storage
- Molecular recognition
- Nanomaterials design
3. Excited-State Molecular Dynamics
Molecular Dynamics Research
We study the dynamic behavior of molecules in excited states, including:
- Photochemical reaction mechanisms
- Energy transfer processes
- Non-adiabatic transitions
- Relaxation pathways
Our methodological approaches include:
- Surface hopping dynamics
- Real-time electronic structure methods
- Quantum dynamics simulations
- Multi-state reactive dynamics
4. 2D Superconducting Materials
2D Materials Research
Our research on 2D superconducting materials encompasses:
- Electronic structure predictions
- Mechanism investigation
- Design of novel 2D superconductors
- Enhancement of superconducting properties
Current focus areas:
- Material structure prediction
- Band structure engineering
- Electron-phonon coupling
- Interface effects in heterostructures
Research Environment
Our research utilizes state-of-the-art computational facilities and software packages. We develop and employ various theoretical methods and computational tools to tackle challenging problems in chemistry and materials science. Our group maintains active collaborations with experimental groups worldwide, ensuring our theoretical predictions can be verified and applied in practical settings.