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Graph theory meets Born Oppenheimer molecular dynamics and replica-exchange Monte Carlo simulation. – (Ariel Francis Perez Mellor / LCPQ / Seminar). – 10/02/2022

10 February 2022; 14h00 - 16h30

Ariel Francis Perez Mellor (from the University of Geneva and hosted by Aude Simon)

Abstract:

Analysis 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.

  • [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.

Download : abstract_Seminar_AFPM_10fev2022


Details

Date:
10 February 2022
Time:
14h00 - 16h30
Event Categories:
, ,

Venue

salle de séminaire 3ème étage
Bâtiment 3r1 Université Toulouse III
Toulouse, 31400 France

Organiser

LCPQ
View Organiser Website