A 21st Century View of Allowed and Forbidden Electrocyclic Reactions
In 1965, Woodward and Hoffmann proposed a theory to predict the stereochemistry of
electrocyclic reactions, which, after expansion and generalization, became known as the …
electrocyclic reactions, which, after expansion and generalization, became known as the …
Lagrangian descriptors and the action integral of classical mechanics
VJ García-Garrido, S Wiggins - Physica D: Nonlinear Phenomena, 2022 - Elsevier
In this paper we bring together the method of Lagrangian descriptors and the principle of
least action, or more precisely, of stationary action, in both deterministic and stochastic …
least action, or more precisely, of stationary action, in both deterministic and stochastic …
Detecting reactive islands in a system-bath model of isomerization
In this article, we study the conformational isomerization in a solvent using a system-bath
model where the phase space structures relevant for the reaction dynamics are revealed …
model where the phase space structures relevant for the reaction dynamics are revealed …
Revealing roaming on the double morse potential energy surface with lagrangian descriptors
FG Montoya, S Wiggins - Journal of Physics A: Mathematical and …, 2020 - iopscience.iop.org
In this paper, we analyse the phase space structure of the roaming dynamics in a 2 degree
of freedom potential energy surface consisting of two identical planar Morse potentials …
of freedom potential energy surface consisting of two identical planar Morse potentials …
Effect of solvent motions on the dynamics of the Diels–Alder reaction
How solvent motions affect the dynamics of chemical reactions in which the solute
undergoes a substantial shape change is a fundamental but elusive issue. This work utilizes …
undergoes a substantial shape change is a fundamental but elusive issue. This work utilizes …
Locating Transition Zone in Phase Space
Understanding the reaction mechanism is required for better control of chemical reactions
and is usually achieved by locating transition states (TSs) along a proper one-dimensional …
and is usually achieved by locating transition states (TSs) along a proper one-dimensional …
Hamiltonian pitchfork bifurcation in transition across index-1 saddles
We study the effect of changes in the parameters of a two dimensional potential energy
surface on the phase space structures relevant for chemical reaction dynamics. The …
surface on the phase space structures relevant for chemical reaction dynamics. The …