Academic Partners

SCM is proud of its academic heritage and is grateful for the many continued academic collaborations, which helps the ADF Modeling Suite keeping up to date with new developments in the computational chemistry field.

The foundations of ADF where laid in the 1970s at the theoretical chemistry department of the VU University Amsterdam. Most notably in the early days, Prof. Evert Jan Baerends did his PhD study and the late Prof. Tom Ziegler visited as a post-doc. Many of the developments in ADF come from their PhD students and post-docs as well as other visitors at the Vrije Universiteit. More recently, SCM collaborates with a large number of different groups on a variety of different subjects in ADF and other modules in the ADF Modeling Suite.

Over a 100 authors have contributed to ADF. A non-exhaustive list of our ongoing academic collaborations and their main development topics:

  • Jochen Autschbach (Buffalo): NMR, EFG, relativistic methods, analysis
  • Arjan Berger (CNRS Toulouse): BAND (TDDFT, functionals)
  • F. Matthias Bickelhaupt (VU University Amsterdam): bonding analysis, QUILD, VDD charges, PyFrag
  • Rosa Bulo (Utrecht University): Adaptive QM/MM, MD
  • Adri van Duin (Penn State): ReaxFF
  • Célia Fonseca Guerra (VU University Amsterdam): transfer integrals, bonding analysis, ADF GUI
  • Thomas Heine (Leipzig): DFTB
  • Christoph Jacob (Braunschweig): FDE, X-ray Absorption, python scripting
  • Lasse Jensen (Penn State): polarizable force fields, NLO, Raman – including chiral and surface-enhanced
  • Johannes Neugebauer (Muenster):  energy transfer, environment effects (FDE)
  • Michele Pavanello (Rutgers): charge transfer and mobility, environment effects (FDE)
  • Mauro Stener (Trieste): TDDFT – faster methods, selected excitations, x-ray absorption
  • Marcel Swart (Girona): QUILD – multi-layer, spin states, functionals
  • Jos Thijssen (TU Delft): NEGF
  • Luuk Visscher (VU University Amsterdam): FDE, relativistic effects, excited state dynamics, workflows & scripting

The developers documentation is only available with developers credentials after signing the developers agreement.

Why develop in ADF?

Publications & citations

We know that publications count for academics, so you don’t necessarily have the time to clean up, optimize, and port your code. If you have new functionality to offer, our experienced software developers will (partially) take over these burdens.

By having your new method available in a professional computational chemistry package, other scientist can use it more easily to solve their problems, citing your work while doing so.

Extensive network

With many other academics developing in the ADF Modeling Suite, nice new collaborations can emerge resulting in new or better methods. We regularly host developer meetings workshops, where external and SCM developers meet and work on the code together.


Industry-Academic collaborations

With our academic partners we actively participate in several EU networks, as well as in other collaborative projects, such as initiatives from the Netherlands Organisation for Scientific Research (NWO):

We are interested to join other projects that fit well in our profile, so we can further develop the ADF Modeling Suite as a computational chemistry toolbox to tackle the problems of the future. Contact us if you want to discuss these options.