Category: News

MARVEL Mini-Series

We just kicked off the Marvel Mini-series on DFT, wavefunction methods, machine learning, and metals. I showed how quantum Monte-Carlo methods as well as modern density functional approximations both have their place in the design of molecular materials. Along the

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Psi-k Highlight of the Week

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

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Graphene: Is it hydrophobic or hydrophilic?

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

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NanoSolveIT: Horizon 2020 Project

Our Horizon 2020 project has been granted and officially started 1st of January 2019. I am happy to be partner of this excellent consortium. This project will be performed by a great scientific team throughout Europe and beyond, among them

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Campus Talk 2018

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

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INCITE Grant Awarded

Computer simulations are at the core of our research.  Thus, we are excited to receive an Innovative and Novel Computational Impact on Theory and Experiment (INCITE) award 2019. This gives us access to some of the most powerful U.S. supercomputers

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Faraday Discussion: Crystal structure prediction

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

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Modelling in Solid State Chemistry

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”

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water at molecular scale

A great meeting just takes place at the National Graphene Institute in Manchester. We discuss the interaction of water in various phases, interfaces, and nano-confinement. Aside from impressive experimental analysis, Andrea Zen and I contributed to the theoretical understanding of

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Simplified Density Functional Approximations

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

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