# Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins.

@article{Junginger2017ChemicalDB, title={Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins.}, author={Andrej Junginger and Lennart Duvenbeck and Matthias Feldmaier and Jorg Main and G{\"u}nter Wunner and Rigoberto Hernandez}, journal={The Journal of chemical physics}, year={2017}, volume={147 6}, pages={ 064101 } }

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 driven systems because therein the dividing surface (DS) between these states often exhibits a nontrivial time-dependence. The so-called transition state (TS) trajectory has been seen to define a DS which is free of recrossings in a large number of one-dimensional reactions across time-dependent barriers and thus…

## 25 Citations

Neural network approach to time-dependent dividing surfaces in classical reaction dynamics.

- Computer SciencePhysical review. E
- 2018

This paper demonstrates how such time-dependent, global, and recrossing-free DSs can be constructed using neural networks, and explains its straightforward extension to even more degrees of freedom.

Phase-space resolved rates in driven multidimensional chemical reactions.

- Computer ScienceThe Journal of chemical physics
- 2019

A fast and robust method, local manifold analysis (LMA), for computing the instantaneous decay rate of reactants in multidimensional driven systems by exploiting local properties of the stable and unstable manifold associated with the normally hyperbolic invariant manifold (NHIM).

Controlling reaction dynamics in chemical model systems through external driving

- MathematicsPhysica D: Nonlinear Phenomena
- 2021

Re-Evaluating the Transition State for Reactions in Solution

- PhysicsEuropean Journal of Organic Chemistry
- 2018

In this microreview we revisit the early work in the development of Transition State Theory, paying particular attention to the idea of a dividing surface between reactants and products. The correct…

Tilting and Squeezing: Phase Space Geometry of Hamiltonian Saddle-Node Bifurcation and its Influence on Chemical Reaction Dynamics

- MathematicsInt. J. Bifurc. Chaos
- 2020

This article identifies the phase space invariant manifolds using Lagrangian descriptors, which is a trajectory-based diagnostic suitable for the construction of a complete ``phase space tomography'' by means of analyzing dynamics on low-dimensional slices.

Detecting reactive islands in a system-bath model of isomerization.

- Computer SciencePhysical chemistry chemical physics : PCCP
- 2020

The hierarchy of the reactive islands as indicated in the recent work by Patra and Keshavamurthy is shown to be related to the temporal features in committor probabilities and the use of the Lagrangian descriptor in the high-dimensional phase space of the system-bath model is discussed.

Invariant Manifolds and Rate Constants in Driven Chemical Reactions.

- Computer ScienceThe journal of physical chemistry. B
- 2019

This work expands on the earlier use of neural nets and introduces the use of Gaussian process regression for the determination of the normally hyperbolic invariant manifold and compares and contrast the methods for a challenging two-dimensional model barrier case so as to illustrate their accuracy and general applicability.

Finding NHIM: Identifying high dimensional phase space structures in reaction dynamics using Lagrangian descriptors

- MathematicsCommun. Nonlinear Sci. Numer. Simul.
- 2019

The dynamical matching mechanism in phase space for caldera-type potential energy surfaces

- PhysicsChemical Physics Letters
- 2020

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