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DTSTART;TZID=Europe/Paris:20220210T140000
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UID:7576-1644501600-1644510600@fermi.univ-tlse3.fr
SUMMARY:Graph theory meets Born Oppenheimer molecular dynamics and replica-exchange Monte Carlo simulation. - (Ariel Francis Perez Mellor / LCPQ / Seminar). - 10/02/2022
DESCRIPTION:Ariel Francis Perez Mellor (from the University of Geneva and hosted by Aude Simon) \nAbstract: \nAnalysis based on graph theory is applied nowadays to different problems encountered in a wide variety of fields such as biology\, computer science\, physics\, mathematics\, and chemistry\, among others. It allows a compre- hensive understanding of the different interactions and processes that take place in the investigated system. In this seminar\, I will discuss how graph theory can be used to analyze a set of Born-Oppenheimer molecular trajec- tories. The first part of the talk will be dedicated to explaining a developed methodology [1] and the second part will focus on how it is used to under- stand the complex dynamics dissociation in the gas phase of three systems: the protonated cyclo Gly-Gly and the naphthalene and azulene cations. Fi- nally\, I will show how this methodology can be extended to the analysis of a set of replica-exchange Monte-Carlo trajectories. To this end\, the phase change diagram of C28H0−12 and C60H0−20 systems will be discussed. The effect of hydrogenation on carbon clusters will be highlighted. \n\n[1] Ariel F. Perez-Mellor and Riccardo Spezia. Determination of kinetic properties in unimolecular dissociation of complex systems from graph theory based anal- ysis of an ensemble of reactive trajectories. The Journal of Chemical Physics\, 155(12):124103\, 2021.\n\nDownload : abstract_Seminar_AFPM_10fev2022
URL:https://fermi.univ-tlse3.fr/event/graph-theory-meets-born-oppenheimer-molecular-dynamics-and-replica-exchange-monte-carlo-simulation-ariel-francis-perez-mellor-lcpq-seminar-10-02-2022/
LOCATION:salle de séminaire 3ème étage\, Bâtiment 3r1 Université Toulouse III\, Toulouse\, 31400\, France
CATEGORIES:Events,LCPQ,Seminars
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