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

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