PhD fellowships – summary SCM, a scientific software company located in Amsterdam, developing software packages in the area of theoretical quantum chemistry and materials science, is coordinating the EC-funded European Industrial Doctorate network AutoCheMo, a...
Congratulations to Luuk Visscher for being elected as a member to the prestigious International Academy of Quantum Molecular Science – well deserved! He joins a select academy of well-known theoretical chemists, including both our founding fathers and...
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,...
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...
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...