Latest News

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 ADF development version r64596)! Splittings due to the spin-spin couplings can now be displayed and regions of chemical equivalency, e.g. as in...

Short Easter break

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...

SCM at ACS New Orleans

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...

SCM at the TMS conference in Phoenix

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...

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...