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Research Interests

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• Materials for energy and environmental applications (water splitting, fuel cell, CO2 conversion, secondary battery)

• Interfacial phenomenon on materials: spillover, kinetics, electrical double layer

• In-silico design of materials/high-throughput screening for discovery of novel materials

• Electrical, physical and chemical properties of materials

• Development of improved techniques for fundamental understanding on materials

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Expertise

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• Density Functional Theory: Vienna Ab-initio Software Package (VASP), Jaguar, jDFTx, CRYSTAL

• Classical/ReaxFF/Tersoff Molecular Dynamics: Large-scale Atomic Modeling Massively Parallelized Simulation (LAMMPS)

• Grand Canonical Monte Carlo (GCMC): Materials Studio, Cerius2

• Development of first-principles based force field for Molecular Dynamics/Monte Carlo simulations

• Development of methods for predicting the structures of solvated polymers
  (‘Scaled Effective Solvent method’ is published in J. Phys. Chem. B 117, 916 (2013) and is now available in Materials Science Suite program of Schrödinger company)