Our research group works on various topics of current issues with molecular modeling and simulation methods on Multidimensional Carbon Materials, CO2 Capture, and Catalysis. Others are listed below,

• Energy

1. Solid State Electrolyte
2. Cathode active materials

• Materials

1. High-dimensional carbon materials
2. 2D cartalytic materials
3. Localized Surface Plasmon
4. Defective Graphene
5. Self-assembly of CdSe / ZnS QDs
6. Self-assembly of Gold nanoparticles with polymer brush
7. Rolled (Perforated) Cylindrical Cu

• Environment

1. Chemical Depolymerization
2. Recycling of Rare Earth Elements
3. Plant's protection mechanism against Ozone
4. CO2 sequestration

• Food

1. Vanillin extraction by ethanol
2. Metabolites from food

• Health

1. Drug Delivery System (Insulin Modeling)
2. Antimicrobial protein
3. Desalination by Defective Graphene

• Fundamental Study

1. Hard core Yukawa fluid
2. Free Energy Calculation of Solid by free volume approach
3. Self-extraction of water in Graphene sheets
4. Confined fluids
5. Vacancies in Solid

Also, we put effort for development of simulation methods and programs:

• Study of shock-wave and dense liquid via direct simulation Monte Carlo (DSMC) method
• Improvement of Lattice Boltzmann method for mesoscale simulation of microfluids in multiphase system and multiscale modeling with incorporation of Lattice-Boltzmann and Molecular Dynamics Methods
• Incorporation of quantum mechanical correction to thermodynamic properties of harmonic and anharmonic potential systems
• Development of new simulation modules by using Etomica, java-based molecular simulation packages, for pedagogical purpose