ADF originates from the Theoretical Chemistry department of the VU in Amsterdam, and SCM still strongly collaborates with academic researchers around the globe. Our expert software developers work on optimizing, porting and maintaining new functionality from our partners, so that our academic partners can focus on getting published and cited while our industrial partners can focus on applying it to their research projects.
We aim to make user-friendly and powerful computational chemistry software to tackle problems in various scientific areas. Therefore, we also actively collaborate with hardware partners and other companies, most notably in EU Projects.
Local collaborative projects
With Eindhoven-based software company Simbeyond, we are working on developing a user-friendly, fully integrated atomistic to device modeling software platform for OLEDs.
The computational chemistry made easy project was a collaboration with the Dutch eScience center and Luuk Visscher. The project is centered around QMworks, which is a general workflow and automation tool for quantum mechanical calculations.
A current co-funded project with Luuk ‘Smarter software for advanced material design’ is through NWO’s LIFT program and aims to implement GW and BSE methods in ADF as well as more advanced embedding and multi-layer methods.
Together with Franco Buda (Universiteit Leiden) we will develop DFT-in-DFTB embedding methods for studying dynamical processes in dye-sensitized solar cells (Solar2Products, see news item in Dutch)
Co-funded by NWO, a collaborative project with BioTools, Luuk Visscher & Wybren-Jan Buma, Vibrational Optical Activity analysis toolbox (link in Dutch) sets out to improve absolute configuration determination by implementing new computational tools to analyze VCD spectra, tackle larger molecules, and develop experimental and theoretical tools for resonance-enhanced VCD (RE-VCD).
V.P. Nicu, Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals, Phys. Chem. Chem. Phys. 18, 21202 (2016).