By running DFT and TDDFT calculations with ADF, Natalia V. Karimova and Christine M. Aikens could gain detailed insight into the origin of chiroptical activity and the effects of ligands in bisphosphine-stabilized gold clusters [Au11X4Cl2]+ and [Au8X3(PPh3)2]2+ (X...
In a recently published JCTC article Jan Vicha and coworkers explain the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) NMR chemical shifts across the periodic table based on relativistic DFT calculations with spin-orbit coupling ZORA...
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 (requires ADF development version r64596)! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in...
The SCM offices will be closed on the Dutch National Holidays on Good Friday and ‘Easter Monday’. Therefore, unfortunately we will not be able to deal with your support, trial and price quote request from...
The effects of dispersion forces on the structure and charge separation (CS) in the P3HT/PCBM dimer were studied using state-of-the-art computational methods in ADF (DFT-D3, TDDFT–CAMYB3LYP). The authors demonstrate the importance to properly account for...
Fedor is again looking forward to discuss research challenges with chemists from all disciplines at booth 433 of the ACS exhibition in New Orleans, 18-20 March. Come by and have a chat – we’ll demo...
Fedor is excited to take the SCM booth for the first time to the annual meeting of the minerals, metals & materials society (TMS2018) in Phoenix. Drop by booth 523 at the exhibition between 12-14...
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...