Latest News

Generate structures for substituent effect screening

Screening substituent patterns of a base compound is a common task in computer aided materials design. In a new tutorial we demonstrate how you can use adfprep to generate a large pool of new structures...

PhD position computational material science: designing quantum dots

A PhD position is available with Ivan Infante to use machine learning and advanced python workflows for predicting suitable precursors for new and improved quantum dots for solar cells and displays. The work will be...

PhD thesis Robert Rüger: Fast Excited State Calculations

Congratulations to Dr. Robert Rüger! On 14 February Robert successfully defended his PhD thesis entitled Approximations in Density Functional Based Excited State Calculations, describing the development, benchmarking and applications of fast methods for UV/VIS methods. Robert...

Visualization of local temperatures and other atomic properties with ADFmovie

Local temperature averaging in ReaxFF ReaxFF (development version r63428) can now calculate atomic temperatures and spatial averages thereof. Atomic temperatures are saved to the trajectories per default whilst the averaging is activated by the presence...

EU Nanotech mission Japan: 14-16 February

See ADF in Action at Nanotech 2018 in Tokyo’s Big Sight! Fedor joins the EU Nanotech/SME cluster mission at the International Nanotechnology Exhibition & Conference. Come and discuss your research challenges and find out how...

Tuning the range separation in LC-wPBE for organic electronics

Optimizing TADF emission Long-range corrected density functional theory can ameliorate some of the known problems of DFT dealing with charge transfer states (e.g. push-pull systems). These systems are of great interest for organic electronics, and...

Tutorial: Battery Discharge Voltages with Grand Canonical Monte Carlo / ReaxFF

A brand new advanced ReaxFF tutorial is now available: Learn how you can combine grand canonical monte carlo simulations with ReaxFF and, with just a little bit of PLAMS, calculate discharge voltage profiles. The discussed systems and...

Korea workshop: Chemistry & Materials modeling (Daejeon, 9 February)

Bring your laptop to Daejeon to learn hands on how to tackle your chemistry & materials science problems with computational chemistry! After the workshop you will can explore the ADF Modeling Suite further for one...

Tips & tricks for finding transition states, bonding analysis

Happy New Year! The SCM team wants to help you to advance your research. So we’ll be reaching out more often with a newsletter highlighting events, tips & tricks, new features, and events. Subscribe to our newsletter to...

Tutorial: Li-ion diffusion coefficients with ReaxFF

We have set up an advanced tutorial in which we discuss how to calculate Li-Ion diffusion coefficients with ReaxFF in (dense) materials both directly from a trajectory and by means of extrapolation from high temperatures....