Predicting Solutions

Latest News

COSMOtherm wins SAMPL6 blind challenge

Best octanol-water partitioning on drug-like protein kinase inhibitor fragments.

COSMOtherm 19 released

Released on February   1st 2019

COSMOconf 4.3 released

Released on Nov. 30th, 2018

Results you can rely on

When you simulate chemical processes in the fluid phase, you want a universal solution with high predictivity. For these cases we provide software solutions based on quantum chemistry and thermodynamics, which are probably the most advanced and most predictive tools currently available.

While our software provides everything a power user needs, we have implemented an easy to use graphical user interface that gives valid results even if the user is not an expert in quantum chemistry or thermodynamics.

Your key benefits are:

  • Profit from the combined strength of quantum chemistry & thermodynamics
  • No or little system-specific calibration
  • Predictive into new areas
  • A broad range of properties and fields of application
  • For beginners and power users
  • Qualified technical and scientific support

Fluid phase thermodynamics

COSMOtherm is our work horse to predict thermodynamical properties in liquids. It features the most advanced COSMO-RS implementation currently available and is complemented by a series of products for special purposes. Typical applications are

  • Solvent screening
  • Partitioning
  • Predicting vapor pressures and free energy of solvation
  • Many more

Quantum chemistry

TURBOMOLE is our quantum chemistry suite. It is known for its general high stability and very fast density functional calculations as well as for its implementation of advanced QM methods, e.g. CCSD(T) and TD-DFT. Typical applications are:

  • Supporting analytical tasks and synthesis in organic chemistry
  • Optimizing catalysts for organic reactions
  • Developing OLEDs
  • Many more