Molecular orbitals determine stability

The results could also help industry to optimise the stability of coordination polymers

14-Feb-2024 - Carboxylic acid dianions (fumarate, maleate and succinate) play a role in coordination chemistry and to some extent also in the biochemistry of body cells. An HZB team at BESSY II has now analysed their electronic structures using RIXS in combination with DFT simulations. The results provide ...

Green hydrogen: faster progress with modern X-ray sources

11-Oct-2022 - In order to produce green hydrogen, water can be split up via electrocatalysis, powered by renewable sources such as sun or wind. A review article in the journal Angewandte Chemie Int. Ed. shows how modern X-ray sources such as BESSY II can advance the development of suitable electrocatalysts. In ...

Calculating the "fingerprints" of molecules with artificial intelligence

16-Jun-2022 - With conventional methods, it is extremely time-consuming to calculate the spectral fingerprint of larger molecules. But this is a prerequisite for correctly interpreting experimentally obtained data. Now, a team at HZB has achieved very good results in significantly less time using self-learning ...

Scientists get first glimpse of a chemical bond being born

A fundamental advance has big implications for making chemistry more efficient

16-Feb-2015 - Scientists have used an X-ray laser at the Department of Energy’s SLAC National Accelerator Laboratory to get the first glimpse of the transition state where two atoms begin to form a weak bond on the way to becoming a molecule. This fundamental advance, reported Feb. 12 in Science Express and ...