Happy to have contributed to this years virtual ACS spring meeting. 1. Talk on Designing molecular materials: Academic developments versus industrial need. 2. Poster on Dispersion corrected meta-generalized gradient approximation for general chemical applications.
Our article “Simplified DFT methods for consistent structures and energies of large systems” has appeared as Psi-k Scientific Highlight of the month. While many-body electronic structure methods become affordable for single-point energies, we see DFT as an irreplaceable tool for
Our joint London-Vienna collaboration employs some of the world’s largest supercomputer to nail down the water-graphene interaction indicating a mild hydrophilicity. Our results have significant impact for the physical understanding, as they indicate that the interaction is weaker than predicted
It has been a great experience: Together with Charlotte Klonk from the Freie Universität Berlin, Germany, I have been giving a Campus Talk — a German Ted-type talk — on our research. In less than 13 minutes, I explain how
Faraday Discussions on Methods and applications of crystal structure prediction took place in Cambridge, UK in July 2018. I presented our work on “Crystal structure prediction of flexible pharmaceutical-like molecules” [Faraday Discuss. 211, 275-296, 2018] and participated actively in the
Thanks everyone for putting together the summer school on Ab initio Modelling in Solid State Chemistry. The school was a great success and I am happy to have contributed a lecture on “Van der Waals interactions in the DFT framework”
Our review on Simplified DFT methods for consistent structures and energies of large systems has just been published: J. Phys.: Condens. Matter 2018, 30, 213001. Even though affordable many-body electronic structure methods emerge, we still see DFT as an irreplaceable