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Host Molecules
Quantum mechanical calculations such as AM1/PM3, HF and
DFT methods are essential for investigating the optical
properties and structure optimization of light emitting
compounds. On the basis of these results, one can design
molecules of high efficiency and stability.
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[ HOMO of Alq3 ] |
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.
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[ HOMO of DCM ] |
[ perspective view of LiBiPd2O4
] |
Layered type compounds have been extensively studied recently,
not only for their use as lubricants, etc., but also because
of their highly anisotropic properties. Most frequently, electrostatic
forces exist between the layer and the intercalate. |
| Mesoscale calculations performed on solid materials, fluids,
and gaseous phase compounds using larger fundamental units
require atomistic detail. We can study complex liquids, polymer
blends, and structured materials in nano/micro scale. |
[ Phase Separation of PEO-PPO-PEO Block-Copolymer
] |
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