Aktuelle Veröffentlichungen

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

Peter Benner, Venera Khoromskaia, and Boris N. Khoromskij
Range-Separated Tensor Format for Many-Particle Modeling
SIAM Journal on Scientific Computing, Vol. 40, Issue 2, 2018, pp. A1034–A1062.
DOI: 10.1137/16M1098930

Hannes K. Buchholz, Matthias Stein
Accurate lattice energies of organic molecular crystals from periodic turbomole calculations
Journal of Computational Chemistry, 5. März 2018, DOI: 10.1002/jcc.25205

Xing Liu, Justin M. Reitsma, Jennifer L. Mamrosh, Yaru Zhang, Ronny Straube, Raymond J. Deshaies
Cand1-mediated adaptive exchange mechanism enables variation in F-box protein expression
Molecular Cell, Volume 69, Issue 5, pp 773 - 786, 1. März 2018
DOI: 10.1016/j.molcel.2018.01.038

Susann Triemer, Kerry Gilmore, Giang T. Vu, Peter H. Seeberger, Andreas Seidel-Morgenstern
Literally green chemical synthesis of artemisinin from plant extracts
Angewandte Chemie International Edition, 21. Februar 2018
DOI: 10.1002/anie.201801424

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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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