Highlights with ‘ADF’

AMS & Science Webinar Series

Following the release of AMS2022, we are organizing a new series of webinars. We thereby aim to combine scientific presentations and lectures from our expert collaboration partners with online demonstrations of novel and exciting functionality...

Fast transition state identification with AMS (video tip of the week)

In this 9th video tip of the week, Ole demonstrates how the PES point characterization can confirm your transition state in a fraction of the time a full frequency calculation will take. The transition state...

The BCL Method for Dye-Sensitized Solar Cell: Basis and Applications

The BCL method is a theoretical framework to understand and predict dyes and their efficiency in solar cells. The method is comprehensively presented in a recent paper. It is based on a system of equations...

Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts

Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical methods for elucidating chemical structures. Nevertheless, for some nuclei the range of possible chemical shifts is huge and corresponding NMR measurements are often...

Accurate ionization potentials and electron affinities with qsGW (video tip of the week)

In this seventh video tip of the week, Ole showcases how to use the new qsGW code in ADF to accurately predict ionization energies without the need to search for a suitable functional. The video...

Workshop Series: Using the Amsterdam Modeling Suite in HPC Systems, 16-29 March

The organization SURF is hosting a training course comprising four different afternoon sessions on March 16, 21, 23, and 29. After an overview of the Amsterdam Modeling Suite, its basic usage will be demonstrated in...

Hands-on workshop virtual winter school on computational chemistry, 24 February

Fedor, Ole, and Thomas will give a 3-hours online workshop for the virtual winter school on 24 February, 2-5pm CET. Please register to participate and receive a demo license to follow along. In the 2020...

Fast and accurate ionization potentials and electron affinities with qsGW

In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...

Automated redox potentials assessment of dyes for photelectrochemical cells

Dye-sensitized photoelectrochemical cells (DS-PEC) are promising systems for sustainable fuel production. A great advantage for their design is the modularity of these systems. In particular, it is of interest to tune the dye’s optical and...

Fast Intrinsic Emission Quenching in Cs4PbBr6 Nanocrystals

Cs4PbBr6  belongs to the family of 0D metal halides, with separated and isolated [PbBr6]4- octahedra. These systems, in both nanocrystal and bulk forms, have been reported as being either non-emissive or green-emissive at room temperature...