We are very proud to announce that our paper describing the DockOnSurf package is now published in Journal of Chemical Information and Modeling.
The code is available on gitlab! And you can find its documentation on readthedocs.
If you have molecules to adsorb on a surface, this package is for you! – At least if you are using VASP or CP2K.
Our very collaborative work on using generalized coordination numbers for understanding and designing active sites for alcohol dehydrogenation reactions has finally been published in J. Phys. Chem. C.
The comment I co-authored with Zhi Wei Seh from A*STAR in Nature Reviews Materials is now online! – We highlight the challenges and necessities for a better characterization and understanding of electrified interfaces. This is an important step towards a more rational design of electrocatalysts.
NatRevMatterIt took some time – but we finally present the full comparison adsorption of various functional groups on hematite and alumina as a result of our collaboration with Total.
Finally, the mathematical article of Ruben Staub is published! – If you are interested in this work, check out the GitHub page as well.
We have published our last paper on carbon nitrides (here melon, g-C6N9H3) in PCCP. It nicely finishes our series on these materials.
The collaboration with Alain Manceau continues! – In our article we have gained insights that is complementary to experiments regarding the adsorption and thus incorporation of metal ions on birnessite.
The wonderful collaboration with Deryn Fogg from the University of Ottawa has led to insightful work on the deactivation of a typical olefin metathesis catalyst. Daniel Walden did a great computational job.
As a follow-up and with the contribution of Joshua Sims, we are very happy to announce the publication of “The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations“, once again in ACS Catalysis.
As part of our collaboration H2Lignin with A. Caravaca from IRCELyon, we have published a study on 2-phenoxyethanol electrolysis, leading to the generation of H2. In analogy to alcohol electro-oxidation, the C-C bonds are extremely hard to break, shedding shadows over the prospects of lignin electrolysis at low temperatures.
In our recent work in collaboration with IFP Energies nouvelles we have investigated the atomic structure of amorphous MoS3. Several competing structures have been identified. – We have also evidenced an intriguing ring-structure that is among the most stable arrangements of nano-MoS3.
