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Accueil > Séminaires > 2017

Energy landscapes and their application in chemistry

Christian Schön, Max Planck Institute for Solid State Research (Stuttgart, Allemagne)

Salle de séminaire IRSAMC, Jeudi 14 Septembre, 14h - 15h

Chemical systems - molecules, clusters, crystals, glasses, etc. - possess highly complex potential energy surfaces, which control their structural dynamics - aging, folding, relaxation, transformation, etc. First, fundamental concepts of energy landscapes such as locally ergodic regions[1,2] and free energy landscapes[3] will be discussed[4]. In the second part of the talk, we present examples drawn from prediction of crystalline compounds and phase diagrams[2,5], aging in amorphous materials[6], and structure prediction of quasi-two-dimensional systems, clusters[7] and molecules[4].

[1] J. C. Schön, in : Proc. Rigi Workshop 1998, pp : 75-93, Ed. J. Schreuer, ETH Zürich, Zürich (1998)
[2] J. C. Schön, M. Jansen, Int. J. Mater. Res. 100:135-152 (2009)
[3] J. C. Schön et al., J. Chem. Phys., 128 : 194712 (2008)
[4] S. Neelamraju et al., J. Chem. Phys., 147:152713 (2017)
[5] M. Jansen, J. C. Schön, in : Compr. Inorg. Chem. II, pp. 941-969, Eds. K. Poeppelmeier, J. Reedijk, Elsevier, Amsterdam (2013)
[6] A. Hannemann et al., J. Phys. Chem. B, 109:11770-11776 (2005)
[7] J. C. Schön, Proc. Appl. Ceram. 9:157-168 (2015)