Highlights with ‘tips & tricks’

ACS fall meeting Boston: Amsterdam Modeling Suite 2018 preview

Going to the American Chemical Society fall meeting in Boston? Fedor would love to talk to you about which keeps you busy scientifically! SCM will be at the expo at booth 1119 (Sun 5.30-7.30 pm,...

COSMO-RS: Fast sigma profile estimations and new UNIFAC implementation

Fast estimation of sigma profiles for high-throughput screening Thermodynamic properties of liquids and solutions can now be very quickly predicted, through fast approximations of sigma profiles through SMILES strings or xyz coordinates. These new fast...

ReaxFF – Analyze surface reactions

In the ReaxFF development version it is now possible to detect if a molecule is adsorbed to a surface and even distinguish between different adsorbed species. The new species detection allows for an easy tracking of...

Tutorial: epoxy polymers mechanical properties

In a recent study by Matthew S. Radue and coworkers,  experimental and theoretical methods were combined nicely to demonstrate the applicability of the ReaxFF potential for the prediction of mechanical properties of highly cross-linked epoxy polymers....

New NMR tutorial

Check out our new GUI tutorial on NMR chemical shifts and spin-spin coupling constants (requires Amsterdam Modeling Suite 2018)! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in...

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...

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...

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...

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...