Related papers: Tuning the Branching Ratio in a Symmetric Potentia…
Selectivity is an important phenomenon in chemical reaction dynamics. This can be quantified by the branching ratio of the trajectories that visit one or the other wells to the total number of trajectories in a system with a potential with…
Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…
In this paper we study an asymmetric valley-ridge inflection point (VRI) potential, whose energy surface (PES) features two sequential index-1 saddles (the upper and the lower), with one saddle having higher energy than the other and two…
In this study, we analyze how changes in the geometry of a potential energy surface in terms of depth and flatness can affect the reaction dynamics. We formulate depth and flatness in the context of one and two degree-of-freedom (DOF)…
In this paper we demonstrate that valley-ridge inflection (VRI) points of a potential energy surface (PES) have a dynamical influence on the fate of trajectories of the underlying Hamiltonian system. These points have attracted the…
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 changes in the potential energy are representative of chemical…
Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cross an energy barrier through forcing from a temporally…
When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barrier- becomes time-dependent. We show that for periodic…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
Plenty of saddles on a multidimensional potential energy surface(PES) of two-dimensional microclusters, where atoms are interacting via Morse potential, are numerically located. The reaction paths emanating from the two types of the local…
We consider the escape of particles located in the middle well of a symmetric triple well potential driven sinusoidally by two forces such that the potential wells roll as in stochastic resonance and the height of the potential barrier…
We consider partial exclusion processes~(PEPs) on the one-dimensional square lattice, that is, a system of interacting particles where each particle random walks according to a jump rate satisfying an exclusion rule that allows up to a…
Many biological, chemical, and physical systems are underpinned by stochastic transitions between equilibrium states in a potential energy. Here, we consider such transitions in a minimal model with two possible competing pathways, both…
A system consisting of two parallel coupled channels where particles in one of them follow the rules of totally asymmetric exclusion processes (TASEP) and in another one move as in symmetric simple exclusion processes (SSEP) is investigated…
We analyze situations where a saddle-node bifurcation occurs on a fractal basin boundary. Specifically, we are interested in what happens when a system parameter is slowly swept in time through the bifurcation. Such situations are known to…
In this paper we continue our studies of the two dimensional caldera potential energy surface in a parametrized family that allows for a study of the effect of symmetry on the phase space structures that govern how trajectories enter,…
In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all time. This task is especially demanding in time-dependent or driven systems because therein the dividing surface (DS)…
In this work we obtain the exact analytical scattering solutions of a particle (electron or hole) in a semiconductor double heterojunction - potential well / barrier - where the effective mass of the particle varies with position inside the…
The rate of a chemical reaction can often be determined by the properties of a rank-1 saddle and the associated transition state separating reactants and products. We have found evidence that such rates can be controlled and even enhanced…