Global optimization studies on oxide clusters: predicting size dependency properties

A. Cuko
Departamento de Química Física, Facultad de Química, Universitat de Barcelona, Barcelona, Espagne, & Laboratoi re de Chimie Théorique - UMR7616 UPMC & CNRS, Paris, France
Mercredi 26 Avril 2017, 11h00
bibliothèque LCT, tour 12 - 13, 4^ème étage

Global optimization algorithms such as basin-hopping, genetic algorithm, simulated annealing, etc. are applied in molecular modelling to explore the potential energy surface of a given system. This can be extremely useful especially when it is difficult to experimentally access to system structural informations (i.e. extremely high pressure conditions, big and complex systems such as proteins or nanoalloys, etc.). We applied basin-hopping to oxide nanomaterials with technological relevance such as nano-titania, hydroxylated nano-silica and mixed nano-titanosilicates to investigate bottom-up size dependency properties.
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