Tag: van der Waals interaction

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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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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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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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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