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...
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...
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....
Check out our new GUI tutorial on NMR chemical shifts and spin-spin coupling constants! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in freely rotating methyl groups,...
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...
Local temperature averaging in ReaxFF ReaxFF can calculate local atomic temperatures and spatial averages thereof. Atomic temperatures are saved to the trajectories per default whilst the averaging is activated by the presence of the following...
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...
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