Realistic models

Computational models of real substances

Alcohols

• Methanol
• Ethanol
• Propanol
• Butanol

Alkanes

• Methane
• Ethane
• Propane
• Butane

Noble gases

• Helium
• Neon
• Argon
• Krypton
• Xenon
• Radon

Miscellaneous molecular liquids

• Acetonitrile
• Benzene
• Carbon
• C60
• Cyclohexane
• Carbon dioxide
• Difluoroethane
• Ethylene glycol
• Gallium
• Germanium
• Hydrogen fluoride
• Liquid crystals
• Nitrogen
• Phosphorous
• poly(ethylene oxide)
• Proteins
• Silicon
• Silica
• Sodium
• Sodium chloride
• sulfur hexafluoride
• Titanium
• Triphenyl phosphite
• Water:
  • List of empirical water models
  • List of ab initio water models
• Yttria–alumina