Our two flagship Density Functional Theory (DFT) programs are powerful computational tools to understand and predict chemical structure, reactivity, and spectroscopy:
Our programs run in parallel out-of-the-box on Windows, Mac, and Linux, with an excellent Graphical User Interface. ADF and BAND feature relativistic effects and localized Slater basis sets for the entire periodic table, with a strong track record in tackling challenging chemical problems, in particular:
We also offer quick, more approximate methods for studies in chemistry, chemical engineering, and material science:
Our highly trained team of theoretical chemists and physicists continue to expand the scope and functionality of our software and offer full scientific support. Included tools enable QM/MM, ONIOM, adaptive MD, and meta-dynamics.
Try for yourself to see why our software is used in academia, government labs, and world-leading companies!
Relativistic NMR calculation for a large cluster with heavy elements
Dye-sensitized solar cells: solvated N3 Ruthenium complex on a TiO2 surface
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