Aktuelle Veröffentlichungen

Alexander Nikolay, Arnaud Léon, Klaus Schwamborn, Yvonne Genzel, Udo Reichl
Applied Microbiology and Biotechnology, 08 August, 2018
DOI: 10.1007/s00253-018-9275-z

Eric Schulze and Matthias Stein
Simulation of Mixed Self-Assembled Monolayers on Gold: Effect of Terminal Alkyl Anchor Chain and Monolayer Composition
The Journal of Physical Chemistry B, 122 (31), pp 7699–7710, published online 20 July 2018
DOI: 10.1021/acs.jpcb.8b05075

Peter Benner, Pawan Goyal, and Serkan Gugercin
H2-Quasi-Optimal Model Order Reduction for Quadratic-Bilinear Control Systems
SIAM Journal on Matrix Analysis and Applications, Vol. 39, Issue 2, pp. 983-1032, published online 5 June 2018
DOI: 10.1137/16M1098280

Thomas Beneyton, Dorothee Krafft, Claudia Bednarz, Christin Kleineberg, Christian Woelfer, Ivan Ivanov, Tanja Vidakovic-Koch, Kai Sundmacher und Jean-Christophe Baret
Out-of-equilibrium microcompartments for the bottom-up integration of metabolic functions
Nature Communications, 19 June 2018
DOI: 10.1038/s41467-018-04825-1

Petra Schwille, Joachim Spatz, Katharina Landfester, Eberhard Bodenschatz, Stephan Herminghaus,Victor Sourjik, Tobias Erb, Philippe Bastiaens, Reinhard Lipowsky, Anthony Hyman, Peter Dabrock, Jean-Christophe Baret, Tanja Vidakovic-Koch, Peter Bieling, Rumiana Dimova, Hannes Mutschler, Tom Robinson,Dora Tang, Seraphine Wegner, Kai Sundmacher
MaxSynBio ‐ Avenues towards creating cells from the bottom up
Angewandte Chemie, 11 May 2018
DOI: 10.1002/ange.201802288

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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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