Aktuelle Veröffentlichungen

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

Axel von Kamp und Steffen Klamt
Growth-coupled overproduction is feasible for almost all metabolites in five major production organisms
Nature Communications 8, 15926, 22. Juni 2017.
DOI: 10.1038/ncomms15956

Antonio Sorrentino, Tanja Vidakovic-Koch, Richard Hanke-Rauschenbach, Kai Sundmacher
Concentration-alternating frequency response: A new method for studying polymer electrolyte membrane fuel cell dynamics
Electrochimica Acta, Volume 243, 20. Juli 2017, pp. 53-64.
DOI: 10.1016/j.electacta.2017.04.150

Non-equimolar discrete compounds in binary chiral systems of organic substances
CrystEngComm, 2017,19, 1851-1869.
DOI: 10.1039/C6CE02209J
Open Access Article

Peter Benner , Albert Cohen, Mario Ohlberger, und Karen Willcox (Eds.)
Model Reduction and Approximation: Theory and Algorithms
SIAM Publications, Philadelphia, PA, 2017.

Peter Benner
System Reduction for Nanoscale IC Design
Springer International Publishing AG. 2017.
DOI: 10.1007/978-3-319-07236-4

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247 1429534024

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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