In a recent Nature Communications paper, extensive bonding analysis is used to dispute a previous claim on the nature of the Li-C chemical bond. This work involved Prof. Jordi Poater of the IQTCUB institute of...
Highlights with ‘ADF’
Actinide-Lanthanide bonding unraveled
Metal-metal bonding is a classic research topic in chemical bonding studies and has been applied as a tool for developing molecular magnets as well as for addressing challenges in biology, energy, and catalysis. In particular,...
Relativistic effects boost the termination of the classic periodic law of chemistry for the heavy elements
Many chemistry textbooks assume the unlimited validity of a simplified Periodic Law of Elements. In Nature, the chemical periodicity of the elements results from the large energy gaps between the atomic core and valence shells...
Singlet-Triplet (S0 – T1) gap with spin-orbit qs-GW-Bethe−Salpeter Equation (video tip of the week)
In this video tip of the week we’ll show how you can now use spin-orbit in combination with GW-BSE calculations for most accurate excitation energies. See also our GW-BSE tutorial.
Arno Förster awarded the Dick Stufkens Prize 2023 for his implementation of the GW-BSE method in ADF
We are thrilled to announce that Dr. Arno Förster, our collaborator and Assistant Professor at the Vrije Universiteit Amsterdam, has been awarded the prestigious Dick Stufkens Prize 2023 for his outstanding contributions to the field...
Large-Scale spin-orbit coupled GW-Bethe-Salpeter equation calculations in AMS
The GW method is a state-of-the-art approach for the calculation of the electronic structure of molecules and can be used to calculate ionization potentials (IP) and electron affinities (EA) with high accuracy. The presence of heavy...
Multi-Time Scale Simulation: How do Polyoxometalates Form?
Determining the self-assembly of polyoxometalates in solution still represents a major challenge, due to the multiple variables (e.g., concentration, pH, ionic strength, temperature, counterions) that govern the formation of the final product. Hitherto, the only...
AMS2023 Webinar Recordings
The recordings of the AMS2023 spring webinar series are now all available on our YouTube channel The AMS2023 Release: New Features Presented by Matti Hellström, SCM (Slides). Discovering the uniqueness of hydrogen bonding with the...
Webinar 6: Multiscale optimisation of OLED materials and devices
Join our final FREE webinar in our Spring Webinar series 2023 on Wednesday 28nd June, at 15:00h CEST, with Dr. Engin Torun from Simbeyond, and Dr. Robert Rüger, from SCM, to learn about Multiscale optimisation...
AMS2023 Webinar series (spring)
Following the spring and fall AMS2022 webinars (see also the AMS2022 webinar playlist), we organized a new series of webinars this spring with experts on a range of different topics presenting theory, relevant applications, and...