Aktuelle Veröffentlichungen

Lihong Feng, Athanasios C. Antoulas und Peter Benner
Some a posteriori error bounds for reduced-order modelling of (non-)parametrized linear systems
ESAIM: Mathematical Modelling and Numerical Analysis, Volume 51, Number 6, 27. November 2017
DOI: 10.1051/m2an/2017014

Lado Otrin, Nika Marušič, Claudia Bednarz, Tanja Vidaković-Koch, Ingo Lieberwirth, Katharina Landfester und Kai Sundmacher
Toward Artificial Mitochondrion: Mimicking Oxidative Phosphorylation in Polymer and Hybrid Membranes
Nano Letters, 17 (11), pp 6816–6821, 25. Oktober 2017
DOI: 10.1021/acs.nanolett.7b03093

Eileen Edler und Matthias Stein
Recognition and stabilization of geranylgeranylated human Rab5 by the GDP Dissociation Inhibitor (GDI)
SmallGTPases, pp. 1-16, 25. Oktober 2017
DOI: 10.1080/21541248.2017.1371268
Open Access Article

Marian Weiss, Johannes Patrick Frohnmayer, Lucia Theresa Benk, Barbara Haller, Jan-Willi Janiesch, Thomas Heitkamp, Michael Börsch, Rafael B. Lira, Rumiana Dimova, Reinhard Lipowsky, Eberhard Bodenschatz, Jean-Christophe Baret, Tanja Vidakovic-Koch, Kai Sundmacher, Ilia Platzman, Joachim P. Spatz
Sequential bottom-up assembly of mechanically stabilized synthetic cells by microfluidics
Nature Materials, 16. Oktober 2017
DOI: 10.1038/nmat5005

Nicolas M. Kaiser, Michael Jokiel, Kevin McBride, Robert J. Flassig, und Kai Sundmacher

Elena Horosanskaia, Tan Minh Nguyen, Tien Dinh Vu, Andreas Seidel-Morgenstern und Heike Lorenz
Crystallization-Based Isolation of Pure Rutin from Herbal Extract of Sophora japonica L.
Organic Process Research & Development, 2. Oktober 2017
DOI: 10.1021/acs.oprd.7b00247

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Design and Discovery of Structural Materials on the Computer: Prospects and Challenges

A key requirement in developing systematic tools to explore and predict properties of materials not yet synthesized is the availability of accurate computational tools determining energies not only at T = 0 K but also under realistic conditions. Combining accurate first principles calculations with meso­scopic/ macroscopic thermodynamic and/or kinetic concepts allows now to address this issue and to determine free energies and derived thermodynamic quantities. In the talk it will be shown how novel sampling strategies in configuration space together with highly converged density-functional theory calculations allow an unbiased and accurate determination of all relevant temperature dependent free energy contributions. The flexibility and the predictive power of these approaches and the impact they can have in developing new strategies in materials design will be discussed for modern ultra-high strength steels, light weight metallic alloys such as Mg-based alloys as well as in understanding the origins of failure mechanisms such as hydrogen embrittlement. [mehr]

 
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