Oil and Gas: Modeling Molecules, Materials & Processes

Whether you want to scrutinize catalytic activation with DFT, study complex combustion reactions and polymer properties with ReaxFF, or predict vapor-liquid equilibria with COSMO-RS, the ADF Modeling Suite offers an easy solution with an integrated graphical interface for all computational chemistry tools.

Key features and benefits

  • Ease of use: same binary and GUI for all codes, scripting tools
  • Modern density functionals, including dispersion
  • Study surfaces reactions with true 2D periodicity, including solvent effects
  • Insights from bonding analysis, many spectroscopic properties
  • Advanced methods for including environment effects
  • Large complex molecular and periodic systems can be treated with DFTB
  • Study combustion reactions and complex catalytic reactions with ReaxFF
  • COSMO-RS: vapor-liquid equilibria, partition coefficients
Try the ADF Modeling Suite