Aktuelle Veröffentlichungen

Antoulas, A. C.; Zhu, B.; Zhang, Q.; York, B.; O'Malley, B. W.; Dacso, C. C.: A novel mathematical method for disclosing oscillations in gene transcription: A comparative study. PLoS ONE 13 (9), e0198503 (2018)
Venayak, N.; Kamp von, A.; Klamt, S.; Mahadevan, R.: MoVE identifies metabolic valves to switch between phenotypic states. Nature Communications 9, 5332 (2018)
Sascha Young Kupke, Dietmar Riedel, Timo Frensing, Pawel Zmora, Udo Reichl
A novel type of influenza A virus-derived defective interfering particle with nucleotide substitutions in its genome
Melnikov, S.; Stein, M.: Solvation and Dynamics of CO2 in Aqueous Alkanolamine Solutions. ACS Sustainable Chemistry & Engineering 7 (1), S. 1028 - 1037 (2019)
Münzberg, S.; Vu, T. G.; Seidel-Morgenstern, A.: Generalizing Countercurrent Processes: Distillation and Beyond. Chemie-Ingenieur-Technik 90 (11), S. 1769 - 1781 (2018)
Benner, P.; Qiu, Y.; Stoll, M.: Low-Rank Eigenvector Compression of Posterior Covariance Matrices for Linear Gaussian Inverse Problems. SIAM/ASA Journal on Uncertainty Quantification 6 (2), S. 965 - 989 (2018)


Mit hochrangigen Wissenschaftlerinnen und Wissenschaftlern aus renommierten Forschungseinrichtungen deutschland- und weltweit.

MPI Kolloquiumsreihe 2019

Mit hochrangigen Wissenschaftlerinnen und Wissenschaftlern aus renommierten Forschungseinrichtungen deutschland- und weltweit. [mehr]

Konferenzen 2019

18. bis 20. März 2019

YCOPE 2019

18. bis 20. März 2019 [mehr]

Willkommen am Max-Planck-Institut Magdeburg



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]

loading content
Zur Redakteursansicht