Barbara Kirchner (Mulliken Center for Theoretical Chemistry, Universität Bonn, Allemagne) présentera un séminaire le vendredi 10 octobre 2014 à 11h00 dans la bibliothèque du laboratoire PHENIX (7e étage, bâtiment F, porte 754) intitulé :
Simulation of complex systems and spectral properties
Résumé
In this presentation we discuss some results of molecular liquids and of ionic liquids from ab initio molecular dynamics. In particular we introduce our software TRAVIS [1] which allows us to perform various properties along the trajectory and which we employ to calculate spectroscopic properties. [1] We furthermore show some results from our recently developed floating orbital molecular dynamics, [2] where the basis functions are released from the nuclear positions (floating orbitals). [2] We end this talk by discussing whether or not there are solute ion pairs in ionic liquids. [3]
References : [1] Phys. Chem. Chem. Phys. 2013, 15, 6608 ; J. Chem. Phys. 2014, 141, 024510 ; www.travis-analyzer.de [2] Phys. Chem. Chem. Phys. (2014), 16, 6997-7005 [3] J. Chem. Phys. 2006, 124, 174506/1-12 ; J. Phys. Chem. B 2011, 115, 15280 ; Top. Curr. Chem. 2009 ; J. Phys. Chem. B 2011, 115, 15280 ; Phys. Chem. Chem. Phys. (2014) 32, 16880