| 対象となる物質・モデル |
Molecules, Complexes (N-mers can also be made)
Liquid, Amorphous structure of polymer (Multi-component systems such as solutions are also available.)
Crystals, Surfaces (Slab model, including adsorption model), Clusters
Interface (Gas-Liquid, Liquid-Liquid, Solid-Gas, Solid-Liquid, Solid-Solid)
Solid solution
|
| 求められる物理量 |
Stable structure in solution in vacuum
Energy and shape of molecular orbital
Distribution of electrostatic potential and point charge (including the RESP charge)
Transition state (reaction heat and activation energy)
Spectra (IR, Raman, NMR, UV-Vis, XANES, EELS)
Thermodynamic quantities (density, specific heat, enthalpy, free energy, etc.)
Solubility parameter
Phase equilibrium properties (vapor pressure, interfacial tension, melting point, boiling point, etc.)
Response properties (permittivity, modulus, thermal conductivity, and viscosity)
Non-equilibrium properties (glass transition temperature, strain-stress curve, friction, etc.)
Radial distribution function, scattering function, and free volume
Mean square displacement, self-diffusion coefficient, and ionic conductivity
Density of states, band structure, Fermi surface
Phonon density of states and band structure
Work function
Physical properties in environments with potential differences (standard electrode potential, etc.)
|
