Academic Partners
SCM is proud of its academic heritage and is grateful for the many continued academic collaborations, which helps the Amsterdam 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 many 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 and Pina Romaniello (CNRS Toulouse): BAND (TDDFT, functionals)
- Chiara Cappelli (SNS Pisa): Polarizable embedding
- F. Matthias Bickelhaupt (VU University Amsterdam): bonding analysis, QUILD, VDD charges, PyFrag
- Adri van Duin (Penn State): ReaxFF
- Ivo Filot (TU Eindhoven): microkinetics, parametrization
- Leticia Gonzalez (University of Vienna): excited state dynamics (SHARC)
- Stefan Grimme (Bonn): dispersion corrections, xTB, TS search, CREST
- Célia Fonseca Guerra (VU University Amsterdam): transfer integrals, bonding analysis, ADF GUI
- Thomas Heine (Leipzig): DFTB, 2D semiconductors
- Christoph Jacob (Braunschweig): FDE, X-ray Absorption, python scripting
- Timo Jacob (Ulm): electrochemistry, ReaxFF
- Lasse Jensen (Penn State): polarizable force fields, NLO, Raman – including chiral and surface-enhanced
- Hannes Jonsson (University of Iceland): long-time scale dynamics, kinetics
- Wooyoun Kim (KAIST): automated reaction mapping (ACE-Reaction)
- Kai Leonhard (RWTH Aachen): reaction pathways and kinetics (EON)
- Mariusz Mitoraj & Artur Michalak (Jagiellonian University): ETS-NOCV
- Johannes Neugebauer (Muenster): energy transfer, environment effects (FDE)
- Michele Pavanello (Rutgers): charge transfer and mobility, environment effects (FDE)
- Harry Ramanantoanina & Claude Daul (PSI / U Fribourg): Ligand-field DFT
- Georg Schreckenbach (University of Manitoba): spectroscopy, solvation
- Michail Stamatakis (UCL): kinetic Monte Carlo (Zacros)
- Mauro Stener (Trieste): TDDFT – faster methods, selected excitations, x-ray absorption
- Marcel Swart (Girona): QUILD – multi-layer, spin states, functionals
- Vincent Tognetti & Laurent Joubert (Rouen): conceptual DFT (IQA, QTAIM)
- Jos Thijssen (TU Delft): NEGF
- Toon Verstraelen (Ghent University): ReaxFF parametrization and other tools
- Luuk Visscher (VU University Amsterdam): FDE, relativistic effects, excited state dynamics, workflows & scripting
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