43 citations · 523 across the 49 of their papers we have counts for
6 papers · 1 filter
Transition states and dynamical bottlenecks in the Li-NC <-> Li-CN isomerizing reaction with the Lagrangian betweenness
P. García-Cuadrillero, F. Revuelta, R. M. Benito +1
We study the vibrational dynamics that is responsible for Li-NC <-> Li-CN isomerization reaction using the Lagrangian betweenness, a tool recently developed to identify dynamical b…
Mean first-passage times for solvated LiCN isomerization at intermediate to high temperatures
Micha M. Schleeh, Johannes Reiff, Pablo L. García-Müller +4
The behavior of a particle in a solvent has been framed using stochastic dynamics since the early theory of Kramers. A particle in a chemical reaction reacts slower in a diluted so…
Deep learning methods for the computation of vibrational wavefunctions
Laia Domingo, Florentino Borondo
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecul…
Identifying Reaction Pathways in Phase Space via Asymptotic Trajectories
Yutaka Nagahata, Florentino Borondo, Rosa M. Benito +1
In this paper, we revisit the concepts of the reactivity map and the reactivity bands as an alternative to the use of perturbation theory for the determination of the phase space g…
Influence of external driving on decays in the geometry of the LiCN isomerization
Matthias Feldmaier, Johannes Reiff, Rosa M Benito +3
The framework of transition state theory relies on the determination of a geometric structure identifying reactivity. It replaces the laborious exercise of following many trajector…
Transition State Theory for dissipative systems without a dividing surface
F. Revuelta, Thomas Bartsch, R. M. Benito +1
Transition State Theory is a central cornerstone in reaction dynamics. Its key step is the identification of a dividing surface that is crossed only once by all reactive trajectori…