1. Hydrogen Storage Materials
A challenge of the foreseen hydrogen economy is to provide reasonable cheep, safe, compact, and reversible hydrogen storage media for various applications, especially, for the transportation sector. The traditional hydrides have excellent hydrogen volume storage capacity, good and tunable kinetics and reversibility, but poor hydrogen storage by weight. Highly porous carbon and hybrid materials have capability of high mass storage capacity, but they can only work at cryogenic conditions. The light metal alloys have the required mass density, but poor kinetics and high absorption temperatures/ pressures. The complex hydrides undergo chemical reactions while desorbing/ adsorbing, thus restricting kinetics and reversibility. Therefore, finding out adequate hydrogen storage materials stimulates our research interests.
The followings are our research goals.
  - Modeling of hyperstructured functional materials
  - Identification of H2 adsorption mechanism, adsorption site and energy
  - Structural change upon hydrogen adsorption/desorption
  - Virtual screening of organic molecules
  - Calculation of hydrogen adsorption capacity
  - QSPR study
  - Our team maintains active collaboration with experimentalists, especially at ChiroLite.
    They construct the synthesis methodology and the experimental apparatus to examine the
    hydrogen storage ability

2. Chiral Stationary Phase
Chiral compounds or enantiomers have identical molecular structures that are mirror images of each other. Rapid and accurate stereochemical resolution of enantiomers is a challenge in the field of pharmaceuticals and drug discovery. A chiral stationary phase contains one form of an enantiomeric compound immobilized on the surface of the support material. A chiral separation is based on differing degrees of stereochemical interaction between the components of an enantiomeric sample mixture and the stationary phase. We focus on the identification of the activity for the chiral separation and finally on the development of new chiral stationary phase using molecular modeling. The followings are our research goals.
  - A systematic investigation of the interactions between support materials with enantiomers
  - Development of the force field including the solvation effects
  - Approach from the docking problem
  

3. Battery Electrode Materials

Lithium ion cells currently represent the state-of-the-art in small rechargeable batteries. These cells deliver about 4 volts and they have specific energies near 120 Whr/kg. Also they have long self life at room temperature. This technology is based on the choosing of the adequate lithium intercalation compounds for the electrodes. Usually, a carbonaceous material is used for the anode and a lithium transition metal oxide for the cathode. Our research goals include as follows:

For Anode Materials: LixC6, LixBzC6-z, LixNzC6-z, Lix(ByNz-y)zC6-z ...
  - Layer shift by Li intercalation and identification of stages
  - Diffusion of Li and phase transition
  - Li capacity and the relation with voltage profile
  - Study on the amorphous carbon
  - Design of new anode materials

For Cathode Materials: LixMO2 (M=Co and/or Ni and/or Mn ¡¦)
  - Structural stability and phase transformation upon Li content
  - Calculation of cell voltage
  - Design of new cathode materials
  - Development of force field

For Electrolytes: LiPF6, LiClO4, Polymer (PEO, PAN, PMMA, PVC, P(VdF-co-HFP)), and organic solvent (EC, PC, DMC, DEC, EMC, 2MeTHF, r-BL)
  - Structure of electrolyte and Li diffusion
  - Interaction at inferface and structural change upon Li intercalatoin/deintercalation
  - Design of new electroltes

4. Light Emitting Organic Compounds

Host Molecules: Quantum mechanical calculations such as the AM1/PM3 and HF, DFT methods are essential for investigating the optical properties and structure optimization of light emitting compounds. On the basis of these results, we design molecules of high efficiency and stability.

Dopant Molecules: DCM, a red fluorescent dye for organic electroluminescent devices has been characterized by quantum chemical approaches. Semi-empirical calculations (AM1/ PM3 and ZINDO) and ab-initio methods are used to find out the molecular structure and optical properties of various DCM derivatives.

6. Mesoscale Computer Simulation of the Polymeric Micelle
Mesoscale calculations performed on solid materials, fluids and gaseous phase compounds using larger fundamental units, require atomistic detail. Our research focuses on the study of complex liquids, polymer blends and structured materials on a nano/micro scale