Aktuelle Veröffentlichungen

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

Björn-Johannes Harder, Katja Bettenbrock, Steffen Klamt
Temperature-dependent dynamic control of the TCA cycle increases volumetric productivity of itaconic acid production by Escherichia coli.
Biotechnology and Bioengineering, Volume 115, Ausgabe 1, Seiten 156–164, Januar 2018, DOI: 10.1002/bit.26446
Open Access Artikel

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

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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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