In this video tip of the week, Ole demonstrates how the mode refinement in AMS can save you a lot of compute time when calculating vibrational spectra.
Next up in the series of videos by our experts is Rosa, who will give an introduction to Molecular Dynamics for quantum chemists. She will show how to use MD with electronic structure methods (DFTB)...
Oxidative addition and reductive elimination reactions of small molecules possessing high-order bonds (e.g. N2, O2, NO+) is of fundamental interest in transition metal chemistry. As a means to study the mechanism and intermediates of such...
Recently two remarkable scientific research works using the Amsterdam Density Functional (ADF) program have been published in Science magazine by Pacific Northwest National Laboratory scientist Dr. Jun Li and his collaborators. This research involves the...
Inorganic chemists are all familiar with the “18-electron rule” for transition metal complexes. Logically, this leads to a 32-electron rule for inner transition complexes, in which the f orbitals must also play a role....
In a quest to further advance the hydrogen economy, diiron complexes, mimicking [FeFe]-H2ases have been widely studied as cheaper and more sustainable catalysts for the hydrogen evolution reaction (HER). Researchers from the University of Illinois...