Deconstructing field-induced ketene isomerization through Lagrangian descriptors
GT Craven, R Hernandez - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
The time-dependent geometrical separatrices governing state transitions in field-induced
ketene isomerization are constructed using the method of Lagrangian descriptors. We obtain …
ketene isomerization are constructed using the method of Lagrangian descriptors. We obtain …
Obtaining time-dependent multi-dimensional dividing surfaces using Lagrangian descriptors
M Feldmaier, A Junginger, J Main, G Wunner… - Chemical Physics …, 2017 - Elsevier
Dynamics between reactants and products are often mediated by a rate-determining barrier
and an associated dividing surface leading to the transition state theory rate. This framework …
and an associated dividing surface leading to the transition state theory rate. This framework …
Lagrangian descriptors of driven chemical reaction manifolds
GT Craven, A Junginger, R Hernandez - Physical Review E, 2017 - APS
The persistence of a transition state structure in systems driven by time-dependent
environments allows the application of modern reaction rate theories to solution-phase and …
environments allows the application of modern reaction rate theories to solution-phase and …
Transition state geometry of driven chemical reactions on time-dependent double-well potentials
A Junginger, GT Craven, T Bartsch… - Physical Chemistry …, 2016 - pubs.rsc.org
Reaction rates across time-dependent barriers are difficult to define and difficult to obtain
using standard transition state theory approaches because of the complexity of the geometry …
using standard transition state theory approaches because of the complexity of the geometry …
[HTML][HTML] Influence of external driving on decays in the geometry of the LiCN isomerization
The framework of transition state theory relies on the determination of a geometric structure
identifying reactivity. It replaces the laborious exercise of following many trajectories for a …
identifying reactivity. It replaces the laborious exercise of following many trajectories for a …
[HTML][HTML] Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins
A Junginger, L Duvenbeck, M Feldmaier… - The Journal of …, 2017 - pubs.aip.org
In chemical or physical reaction dynamics, it is essential to distinguish precisely between
reactants and products for all times. This task is especially demanding in time-dependent or …
reactants and products for all times. This task is especially demanding in time-dependent or …
[HTML][HTML] Transition state theory for activated systems with driven anharmonic barriers
Classical transition state theory has been extended to address chemical reactions across
barriers that are driven and anharmonic. This resolves a challenge to the naive theory that …
barriers that are driven and anharmonic. This resolves a challenge to the naive theory that …
Above saddle-point regions of order in a sea of chaos in the vibrational dynamics of KCN
The dynamical characteristics of a region of regular vibrational motion in the sea of chaos
above the saddle point corresponding to the linear C–N–K configuration is examined in …
above the saddle point corresponding to the linear C–N–K configuration is examined in …
Dynamics and bifurcations on the normally hyperbolic invariant manifold of a periodically driven system with rank-1 saddle
In chemical reactions, trajectories typically turn from reactants to products when crossing a
dividing surface close to the normally hyperbolic invariant manifold (NHIM) given by the …
dividing surface close to the normally hyperbolic invariant manifold (NHIM) given by the …
Dynamical localization in nonideal kicked rotors
We discuss a general useful theoretical framework to study dynamical localization in
ultracold atomic systems confined in periodically shaken optical lattices. Our theory allows to …
ultracold atomic systems confined in periodically shaken optical lattices. Our theory allows to …